Flucycloxuron_Z_CONF109_water

Title:	Flucycloxuron_Z_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343718
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H20ClF2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Flucycloxuron_Z_CONF109_water
Cl	6.256849	4.631164	-0.922449
F	-6.629015	-0.893747	2.108224
F	-5.549063	2.303814	-1.129121
O	3.888433	-2.931581	-0.035444
O	-3.103261	-1.115991	-2.614536
O	-3.983962	-0.123782	1.305177
N	4.167143	-1.645623	-0.406825
N	-2.236890	-1.153479	-0.499560
N	-4.380024	-0.353587	-0.926944
C	5.330267	-1.646979	1.728786
C	5.478410	-0.852920	2.987657
C	4.343770	-1.813851	2.852943
C	4.864782	-1.023588	0.463290
C	5.196455	0.375929	0.133579
C	6.428150	0.914599	0.502409
C	4.297231	1.181492	-0.564781
C	6.763971	2.218098	0.174993
C	4.616112	2.489001	-0.890740
C	5.851577	2.996508	-0.519349
C	2.949010	-3.503183	-0.927748
C	1.594627	-2.859068	-0.839707
C	0.847449	-2.619624	-1.983063
C	1.040589	-2.505915	0.388794
C	-0.971595	-1.719288	-0.695704
C	-0.424302	-2.062468	-1.929446
C	-0.217711	-1.941560	0.459936
C	-3.185901	-0.905225	-1.418235
C	-6.042600	0.671949	0.472972
C	-4.703370	0.034501	0.335759
C	-6.954261	0.194422	1.407433
C	-6.415461	1.802157	-0.243320
C	-8.180928	0.785691	1.617599
C	-7.625627	2.435731	-0.058380
C	-8.505032	1.913807	0.877791
H	6.023483	-2.471335	1.593988
H	5.246148	0.204069	2.960114
H	6.300168	-1.111593	3.642292
H	4.369393	-2.741070	3.409998
H	3.351964	-1.401261	2.713690
H	7.145712	0.312183	1.043736
H	3.327178	0.793489	-0.845119
H	7.727216	2.617923	0.460647
H	3.903234	3.104191	-1.422549
H	3.320674	-3.472891	-1.956401
H	2.896093	-4.552261	-0.629417
H	1.260291	-2.870393	-2.953077
H	1.589003	-2.671376	1.308194
H	-0.957857	-1.898779	-2.850516
H	-0.627508	-1.672767	1.426579
H	-2.476052	-0.930586	0.461835
H	-5.072215	-0.215787	-1.652652
H	-8.867390	0.373747	2.344609
H	-7.871768	3.319865	-0.630209
H	-9.460731	2.394318	1.034164

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.731715
F2	C30	1.334543
F3	C31	1.336768
O4	N7	1.367220
O4	C20	1.416139
O5	C27	1.217533
O6	C29	1.217527
N7	C13	1.277000
N8	C24	1.399851
N8	H50	1.015461
N8	C27	1.343955
N9	C29	1.359994
N9	H51	1.012309
N9	C27	1.404137
C10	C11	1.495738
C10	C13	1.485521
C10	H35	1.085487
C10	C12	1.504909
C11	H36	1.082557
C11	H37	1.082010
C11	C12	1.492965
C12	H39	1.083190
C12	H38	1.081990
C13	C14	1.475589
C14	C15	1.394013
C14	C16	1.394719
C15	C17	1.385311
C15	H40	1.082051
C16	C18	1.384743
C16	H41	1.081729
C17	H42	1.081341
C17	C19	1.385820
C18	C19	1.386315
C18	H43	1.081422
C20	H44	1.094157
C20	C21	1.502328
C20	H45	1.091955
C21	C22	1.386676
C21	C23	1.393158
C22	C25	1.389478
C22	H46	1.083629
C23	H47	1.083250
C23	C26	1.380897
C24	C26	1.397587
C24	C25	1.392631
C25	H48	1.076961
C26	H49	1.083781
C28	C30	1.390099
C28	C31	1.389054
C28	C29	1.489532
C30	C32	1.377854
C31	C33	1.378449
C32	C34	1.387445
C32	H52	1.081421
C33	H53	1.081326
C33	C34	1.386425
C34	H54	1.081066

Solvation input


CPCM Dielectric	-0.04826135Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2014.65250737	Eh
Nuclear Repulsion	3310.70508210	Eh
Electronic Energy	-5325.35758947	Eh
One Electron Energy	-9341.38683490	Eh
Two Electron Energy	4016.02924543	Eh
Potential Energy	-4022.29974751	Eh
Kinetic Energy	2007.64724013	Eh
Virial Ratio	2.00348929
Dispersion correction	-0.025605281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.55354	-24.62802	-2.07448
y	-19.75139	19.92347	0.17208
z	9.16674	-7.71214	1.45460
μ [Debye]			6.45484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65250737	Eh
Final Single Point Energy	-2014.67811265
CPCM Dielectric	-0.04826135	Eh
Nuclear Repulsion	3310.7050821	Eh
Dispersion correction	-0.025605281	Eh

Report data

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