flupoxam_CONF196_water

Title:	flupoxam_CONF196_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371710
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF196_water
Cl	1.217100	-4.382055	1.297868
F	4.391034	-0.517943	-0.534440
F	3.899275	0.618299	-2.322055
F	5.367521	1.975698	-0.493916
F	3.838344	1.709019	0.999382
F	3.415705	2.828500	-0.796430
O	1.839525	-1.023023	-1.531351
O	-6.536835	1.709065	-1.284815
N	-2.851729	-0.335566	-0.006921
N	-4.089262	-0.678699	-0.347683
N	-3.846863	1.541696	-0.447085
N	-6.739861	-0.539377	-1.125119
C	-1.882495	-1.322456	0.297762
C	0.322976	-2.218530	-0.058052
C	-0.667393	-1.296809	-0.366456
C	1.664979	-2.180253	-0.745801
C	-2.711762	1.008139	-0.061375
C	-2.162387	-2.287802	1.249430
C	0.027729	-3.187818	0.897505
C	2.140056	0.151970	-0.817535
C	-1.499892	1.749469	0.290394
C	-1.198133	-3.236620	1.540651
C	3.609749	0.482987	-1.006660
C	-4.649897	0.475830	-0.605691
C	-1.087463	2.796911	-0.530551
C	-0.781987	1.456289	1.449011
C	4.066912	1.775558	-0.310064
C	0.030473	3.544679	-0.194586
C	0.332061	2.211143	1.782339
C	0.738936	3.256400	0.964075
C	-6.064486	0.606351	-1.037547
H	-0.496572	-0.552847	-1.132677
H	2.462230	-2.284514	-0.003243
H	1.754630	-3.030470	-1.425999
H	-3.111434	-2.302584	1.767226
H	1.534830	0.971733	-1.212543
H	1.918201	0.064131	0.249820
H	-1.398803	-4.000381	2.279006
H	-1.636814	3.023239	-1.434902
H	-1.101159	0.657624	2.106359
H	0.345840	4.354807	-0.838470
H	0.877864	1.986849	2.688978
H	1.603137	3.848769	1.232508
H	-6.313323	-1.424964	-0.907732
H	-7.707630	-0.533175	-1.406988

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	1.732367
F2	C23	1.354717
F3	C23	1.353661
F4	C27	1.328699
F5	C27	1.330909
F6	C27	1.330154
O7	C16	1.409516
O7	C20	1.407288
O8	C31	1.224840
N9	C17	1.352072
N9	N10	1.328664
N9	C13	1.416403
N10	C24	1.309128
N11	C17	1.312216
N11	C24	1.343908
N12	H44	1.006706
N12	H45	1.008001
N12	C31	1.332851
C13	C18	1.384162
C13	C15	1.385033
C14	C19	1.392760
C14	C16	1.508455
C14	C15	1.387629
C15	H32	1.081552
C16	H33	1.094473
C16	H34	1.092509
C17	C21	1.463537
C18	H35	1.081213
C18	C22	1.383781
C19	C22	1.385192
C20	H36	1.092859
C20	C23	1.518334
C20	H37	1.093701
C21	C26	1.394179
C21	C25	1.393263
C22	H38	1.081095
C23	C27	1.537850
C24	C31	1.484789
C25	H39	1.082064
C25	C28	1.386294
C26	H40	1.082517
C26	C29	1.386368
C28	C30	1.388352
C28	H41	1.081827
C29	C30	1.388404
C29	H42	1.081759
C30	H43	1.081573

Solvation input


CPCM Dielectric	-0.05579229Eh
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	-2061.57050900	Eh
Nuclear Repulsion	3382.81555860	Eh
Electronic Energy	-5444.38606760	Eh
One Electron Energy	-9561.54864043	Eh
Two Electron Energy	4117.16257283	Eh
Potential Energy	-4116.45249004	Eh
Kinetic Energy	2054.88198104	Eh
Virial Ratio	2.00325495
Dispersion correction	-0.027007104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.60724	32.61000	1.00276
y	0.06613	-2.45541	-2.38928
z	3.75982	-2.12863	1.63119
μ [Debye]			7.78263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.570509	Eh
Final Single Point Energy	-2061.5975161
CPCM Dielectric	-0.05579229	Eh
Nuclear Repulsion	3382.8155586	Eh
Dispersion correction	-0.027007104	Eh

Report data

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