Bifenazate_CONF9_water

Title:	Bifenazate_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344809
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
Bifenazate_CONF9_water
O	2.074200	-1.430004	0.249676
O	2.464037	2.627622	-0.174427
O	1.707565	-3.061459	-1.268954
N	2.008145	0.430221	-1.592942
N	1.949818	-0.904201	-1.900406
C	-1.352145	0.995043	-0.102509
C	0.958171	0.978988	-0.851967
C	-0.312449	0.429013	-0.845870
C	-2.684450	0.358573	-0.083650
C	1.199607	2.148899	-0.109807
C	-1.093100	2.144505	0.632689
C	0.173716	2.718015	0.626212
C	1.838354	-2.288367	1.389357
C	-2.811099	-1.032344	-0.070317
C	-3.849162	1.128677	-0.066953
C	3.149676	-2.888799	1.845255
C	1.184603	-1.417282	2.440547
C	-4.060834	-1.633216	-0.042413
C	-5.099146	0.527960	-0.037814
C	-5.211321	-0.855931	-0.025694
C	1.891812	-1.895793	-0.972932
C	2.802528	3.745018	0.625511
H	-0.506886	-0.456807	-1.437800
H	-1.866666	2.594585	1.241073
H	0.347329	3.606008	1.219022
H	1.147753	-3.081922	1.098796
H	2.928425	0.718074	-1.292469
H	-1.923968	-1.653987	-0.059452
H	-3.780199	2.209080	-0.095273
H	3.602533	-3.503992	1.067288
H	3.860410	-2.112593	2.133000
H	2.978254	-3.525219	2.713450
H	0.240740	-1.004410	2.081293
H	1.833059	-0.592352	2.740060
H	0.970611	-2.013691	3.327250
H	1.738339	-1.147041	-2.856886
H	-4.134609	-2.712917	-0.025607
H	-5.988553	1.144558	-0.032247
H	-6.186307	-1.324784	-0.004168
H	2.224848	4.631142	0.351909
H	3.855876	3.945661	0.445180
H	2.659583	3.540832	1.689423

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C13	1.446127
O1	C21	1.320983
O2	C10	1.353564
O2	C22	1.415292
O3	C21	1.216698
N4	N5	1.370627
N4	H27	1.009980
N4	C7	1.397367
N5	C21	1.358980
N5	H36	1.009232
C6	C8	1.397835
C6	C11	1.388842
C6	C9	1.476647
C7	C8	1.384552
C7	C10	1.406337
C8	H23	1.082988
C9	C14	1.396735
C9	C15	1.396386
C10	C12	1.384944
C11	C12	1.390604
C11	H24	1.082177
C12	H25	1.081710
C13	H26	1.091368
C13	C16	1.512589
C13	C17	1.513664
C14	C18	1.386962
C14	H28	1.083310
C15	H29	1.082972
C15	C19	1.387145
C16	H31	1.091071
C16	H32	1.090036
C16	H30	1.090309
C17	H34	1.091198
C17	H33	1.091056
C17	H35	1.089834
C18	C20	1.388550
C18	H37	1.082349
C19	H38	1.082252
C19	C20	1.388483
C20	H39	1.082074
C22	H40	1.092606
C22	H41	1.087345
C22	H42	1.092719

Solvation input


CPCM Dielectric	-0.03526361Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.12948440	Eh
Nuclear Repulsion	1812.50853068	Eh
Electronic Energy	-2807.63801508	Eh
One Electron Energy	-4954.88023517	Eh
Two Electron Energy	2147.24222009	Eh
Potential Energy	-1985.91287211	Eh
Kinetic Energy	990.78338771	Eh
Virial Ratio	2.00438653
Dispersion correction	-0.020199264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.87057	-3.34163	0.52895
y	-0.77346	2.35493	1.58147
z	13.46832	-12.16786	1.30046
μ [Debye]			5.37518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.1294844	Eh
Final Single Point Energy	-995.14968367
CPCM Dielectric	-0.03526361	Eh
Nuclear Repulsion	1812.50853068	Eh
Dispersion correction	-0.020199264	Eh

Report data

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