Bifenazate_CONF42_water

Title:	Bifenazate_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344823
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_CONF42_water
O	2.106558	-1.461836	-0.344329
O	2.514458	2.520073	0.307400
O	1.687058	-3.190658	1.051535
N	2.010556	0.267106	1.613883
N	1.928902	-1.083431	1.830821
C	-1.338565	0.985741	0.162893
C	0.969531	0.878589	0.908965
C	-0.314394	0.360445	0.879896
C	-2.693525	0.399904	0.133600
C	1.239215	2.074420	0.219656
C	-1.049994	2.156175	-0.525953
C	0.229516	2.699559	-0.492621
C	1.879054	-2.219032	-1.555291
C	-3.262598	-0.157374	1.280286
C	-3.437448	0.388613	-1.048192
C	0.955620	-1.386195	-2.418661
C	3.216062	-2.496121	-2.206683
C	-4.535144	-0.709217	1.246237
C	-4.709832	-0.162712	-1.082399
C	-5.264492	-0.714835	0.064490
C	1.885955	-2.009793	0.838078
C	2.877461	3.668418	-0.435846
H	-0.523608	-0.565753	1.401170
H	-1.823519	2.671255	-1.080577
H	0.420797	3.617309	-1.032445
H	1.391336	-3.161562	-1.303731
H	2.934535	0.555555	1.325408
H	-2.713853	-0.144719	2.214134
H	-3.009946	0.796575	-1.955882
H	0.766002	-1.902967	-3.359370
H	-0.005663	-1.223016	-1.929445
H	1.394968	-0.414758	-2.651354
H	3.862595	-3.085140	-1.555365
H	3.732798	-1.570526	-2.465555
H	3.065062	-3.063743	-3.124904
H	1.709285	-1.388693	2.767258
H	-4.960508	-1.129796	2.148356
H	-5.265777	-0.167883	-2.011100
H	-6.257051	-1.145116	0.037828
H	2.320518	4.552397	-0.116241
H	2.728526	3.521915	-1.508401
H	3.935373	3.835844	-0.248304

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	C21	1.321745
O1	C13	1.446213
O2	C10	1.353717
O2	C22	1.415232
O3	C21	1.216374
N4	C7	1.398054
N4	N5	1.370285
N4	H27	1.010029
N5	C21	1.358503
N5	H36	1.009124
C6	C8	1.397861
C6	C9	1.476475
C6	C11	1.388416
C7	C10	1.406374
C7	C8	1.384840
C8	H23	1.083208
C9	C14	1.396170
C9	C15	1.396489
C10	C12	1.384785
C11	C12	1.390512
C11	H24	1.082246
C12	H25	1.081787
C13	H26	1.090648
C13	C17	1.512838
C13	C16	1.513855
C14	H28	1.083214
C14	C18	1.387467
C15	H29	1.083094
C15	C19	1.387116
C16	H31	1.090883
C16	H30	1.089927
C16	H32	1.091266
C17	H34	1.091218
C17	H33	1.090488
C17	H35	1.090012
C18	C20	1.388707
C18	H37	1.082423
C19	H38	1.082399
C19	C20	1.388467
C20	H39	1.082140
C22	H40	1.092589
C22	H42	1.087374
C22	H41	1.092712

Solvation input


CPCM Dielectric	-0.03550494Eh
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	-995.12893705	Eh
Nuclear Repulsion	1810.23838447	Eh
Electronic Energy	-2805.36732152	Eh
One Electron Energy	-4950.42781072	Eh
Two Electron Energy	2145.06048921	Eh
Potential Energy	-1985.91339865	Eh
Kinetic Energy	990.78446160	Eh
Virial Ratio	2.00438488
Dispersion correction	-0.019971734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.62280	-3.07631	0.54649
y	0.50474	1.15393	1.65867
z	-13.61499	12.41286	-1.20214
μ [Debye]			5.38894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.12893705	Eh
Final Single Point Energy	-995.14890878
CPCM Dielectric	-0.03550494	Eh
Nuclear Repulsion	1810.23838447	Eh
Dispersion correction	-0.019971734	Eh

Report data

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