Benzpyrimoxan_CONF7_water

Title:	Benzpyrimoxan_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352174
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Benzpyrimoxan_CONF7_water
F	-4.711038	0.114548	1.815353
F	-5.752567	0.325080	-0.053701
F	-4.747337	2.014279	0.817099
O	4.183140	0.231691	-0.743470
O	2.635448	1.453259	0.479614
O	1.419173	-0.530383	-1.303938
N	0.921730	-2.370313	-0.033296
N	2.114902	-2.816614	1.959029
C	3.483314	0.337790	0.465024
C	4.181800	2.637796	-0.948339
C	5.011699	1.367601	-0.968122
C	3.362485	2.668340	0.328537
C	2.654687	-0.893154	0.650560
C	1.640943	-1.285713	-0.236203
C	2.833361	-1.713030	1.739805
C	0.256527	-0.764432	-2.091481
C	-1.008997	-0.383319	-1.373895
C	-2.194723	-1.038216	-1.682899
C	-1.029767	0.640195	-0.430801
C	-3.394169	0.333002	-0.119819
C	-3.384610	-0.683072	-1.066719
C	-2.211423	0.991498	0.198516
C	1.198644	-3.082833	1.051176
C	-4.650032	0.695595	0.605853
H	4.205665	0.422072	1.296135
H	4.835269	3.510539	-0.992354
H	3.523754	2.671945	-1.819654
H	5.793417	1.413674	-0.198508
H	5.499558	1.217043	-1.930583
H	2.629944	3.474716	0.321469
H	4.017899	2.816776	1.196669
H	0.212772	-1.798646	-2.435410
H	0.393844	-0.131225	-2.968431
H	3.589435	-1.469767	2.477960
H	-2.192716	-1.840350	-2.410692
H	-0.123117	1.170810	-0.171495
H	-4.289941	-1.214293	-1.327384
H	-2.197183	1.785099	0.934214
H	0.601915	-3.974257	1.200870

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.343215
F2	C24	1.337115
F3	C24	1.339037
O4	C9	1.400525
O4	C11	1.423822
O5	C12	1.424019
O5	C9	1.401200
O6	C14	1.326561
O6	C16	1.423639
N7	C23	1.326818
N7	C14	1.317116
N8	C23	1.317042
N8	C15	1.334968
C9	C13	1.495416
C9	H25	1.104373
C10	H26	1.091164
C10	H27	1.092420
C10	C11	1.517405
C10	C12	1.517439
C11	H29	1.089498
C11	H28	1.097958
C12	H31	1.097841
C12	H30	1.089453
C13	C15	1.374982
C13	C14	1.402900
C15	H34	1.084296
C16	H33	1.090343
C16	C17	1.503904
C16	H32	1.090780
C17	C18	1.389359
C17	C19	1.391919
C18	H35	1.083100
C18	C21	1.386231
C19	C22	1.384111
C19	H36	1.082038
C20	C22	1.390627
C20	C24	1.495080
C20	C21	1.388927
C21	H37	1.081557
C22	H38	1.082246
C23	H39	1.083112

Solvation input


CPCM Dielectric	-0.03518190Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1253.59989489	Eh
Nuclear Repulsion	2109.45537182	Eh
Electronic Energy	-3363.05526671	Eh
One Electron Energy	-5911.16864187	Eh
Two Electron Energy	2548.11337516	Eh
Potential Energy	-2502.31217890	Eh
Kinetic Energy	1248.71228401	Eh
Virial Ratio	2.00391412
Dispersion correction	-0.017941243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.32306	-37.29787	2.02519
y	5.32140	-4.04450	1.27690
z	-8.72067	7.63683	-1.08385
μ [Debye]			6.67994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.59989489	Eh
Final Single Point Energy	-1253.61783614
CPCM Dielectric	-0.0351819	Eh
Nuclear Repulsion	2109.45537182	Eh
Dispersion correction	-0.017941243	Eh

Report data

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