Novaluron_CONF168_water

Title:	Novaluron_CONF168_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343451
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H9ClF8N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Novaluron_CONF168_water
Cl	1.876500	0.880877	3.295969
F	4.067306	-0.495992	1.517883
F	5.509076	1.120336	1.403254
F	5.132327	1.263175	-1.313282
F	-5.781781	-1.899871	-1.785797
F	-6.613865	1.107209	1.695218
F	7.020965	-2.403871	-1.128980
F	6.289494	-1.087842	-2.664987
F	4.938550	-2.417637	-1.666588
O	3.472453	1.574906	0.898875
O	5.824091	-0.726296	-0.514431
O	-2.249512	0.811069	-2.246370
O	-4.167843	-0.274327	1.245306
N	-1.904751	0.486315	-0.009353
N	-4.011836	0.250731	-0.965278
C	2.154235	1.256351	0.634005
C	-0.543554	0.753411	0.126462
C	4.422358	0.600564	0.822971
C	1.295995	0.928006	1.676304
C	1.648651	1.352896	-0.648228
C	-0.038192	0.676118	1.425990
C	0.313697	1.100866	-0.915769
C	4.753088	0.160440	-0.610182
C	-6.140767	-0.384588	-0.041408
C	-2.649713	0.535933	-1.131919
C	-4.684189	-0.142411	0.151010
C	-6.644948	-1.275035	-0.980148
C	-7.065032	0.233768	0.793102
C	-7.989667	-1.554933	-1.096053
C	-8.419741	-0.001361	0.704142
C	-8.871567	-0.907143	-0.244959
C	6.005995	-1.643441	-1.491055
H	2.301133	1.644193	-1.461053
H	-0.696050	0.422106	2.247768
H	-0.032331	1.185522	-1.931302
H	3.881027	-0.284642	-1.094711
H	-2.399368	0.240390	0.843947
H	-4.541700	0.362430	-1.820633
H	-8.336279	-2.267585	-1.831865
H	-9.106255	0.511401	1.363735
H	-9.930293	-1.111302	-0.322572

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	1.721198
F2	C18	1.345882
F3	C18	1.337104
F4	C23	1.361689
F5	C27	1.335870
F6	C28	1.334265
F7	C32	1.318907
F8	C32	1.329353
F9	C32	1.330274
O10	C16	1.381786
O10	C18	1.362873
O11	C23	1.393742
O11	C32	1.352050
O12	C25	1.215673
O13	C26	1.217168
N14	C17	1.393787
N14	H37	1.016487
N14	C25	1.348178
N15	C25	1.401602
N15	H38	1.012356
N15	C26	1.361146
C16	C20	1.381687
C16	C19	1.389523
C17	C21	1.396473
C17	C22	1.393503
C18	C23	1.535259
C19	C21	1.380637
C20	H33	1.082253
C20	C22	1.384630
C21	H34	1.082875
C22	H35	1.076201
C23	H36	1.092409
C24	C28	1.390337
C24	C26	1.489058
C24	C27	1.388642
C27	C29	1.378422
C28	C30	1.377837
C29	C31	1.386269
C29	H39	1.081403
C30	C31	1.387581
C30	H40	1.081337
C31	H41	1.081021

Solvation input


CPCM Dielectric	-0.04253749Eh
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	-2322.90450505	Eh
Nuclear Repulsion	3411.86296884	Eh
Electronic Energy	-5734.76747389	Eh
One Electron Energy	-9990.71534194	Eh
Two Electron Energy	4255.94786805	Eh
Potential Energy	-4638.54417963	Eh
Kinetic Energy	2315.63967458	Eh
Virial Ratio	2.00313729
Dispersion correction	-0.019265440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.63527	44.11987	-4.51540
y	3.95880	-4.62652	-0.66772
z	-4.54158	3.49319	-1.04839
μ [Debye]			11.90415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90450505	Eh
Final Single Point Energy	-2322.92377049
CPCM Dielectric	-0.04253749	Eh
Nuclear Repulsion	3411.86296884	Eh
Dispersion correction	-0.019265440	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License