Bifenazate_CONF330_water

Title:	Bifenazate_CONF330_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344840
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_CONF330_water
O	2.017872	-2.786545	-0.349246
O	2.321288	3.320788	-0.573257
O	2.485746	-1.346230	1.329505
N	2.313422	0.665645	-0.507941
N	2.270917	-0.660259	-0.836830
C	-1.314647	1.376496	-0.095951
C	1.095381	1.342940	-0.405413
C	-0.110290	0.681441	-0.245460
C	-2.572069	0.630962	0.109122
C	1.103918	2.750532	-0.421823
C	-1.288852	2.763311	-0.130958
C	-0.086777	3.445165	-0.295276
C	1.852462	-3.906205	0.550990
C	-2.590477	-0.527682	0.889747
C	-3.770054	1.061171	-0.465198
C	0.465066	-3.878866	1.160891
C	2.093667	-5.149270	-0.276429
C	-3.767039	-1.233743	1.089296
C	-4.947460	0.355236	-0.265143
C	-4.951780	-0.795408	0.512496
C	2.267931	-1.584298	0.161122
C	2.397840	4.732803	-0.634713
H	-0.133172	-0.400626	-0.260332
H	-2.200123	3.333754	-0.006043
H	-0.098868	4.526734	-0.307746
H	2.609261	-3.844586	1.335691
H	3.040392	1.157282	-1.005887
H	-1.678957	-0.872083	1.363653
H	-3.779898	1.944722	-1.091767
H	-0.304294	-3.942826	0.389475
H	0.342983	-4.732764	1.827542
H	0.289318	-2.977127	1.748595
H	1.363684	-5.244063	-1.082300
H	2.003577	-6.029568	0.359407
H	3.093875	-5.156261	-0.710862
H	1.865300	-0.921370	-1.729467
H	-3.758547	-2.123931	1.705044
H	-5.863414	0.700797	-0.727058
H	-5.870553	-1.345648	0.667708
H	2.040274	5.199671	0.286148
H	1.833149	5.134258	-1.479794
H	3.448472	4.979965	-0.766736

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	1.329813
O1	C13	1.446176
O2	C10	1.352817
O2	C22	1.415423
O3	C21	1.212122
N4	N5	1.366747
N4	C7	1.397449
N4	H27	1.009030
N5	C21	1.360061
N5	H36	1.014645
C6	C8	1.398546
C6	C11	1.387497
C6	C9	1.476139
C7	C10	1.407714
C7	C8	1.384489
C8	H23	1.082411
C9	C15	1.396457
C9	C14	1.397201
C10	C12	1.384299
C11	H24	1.082323
C11	C12	1.391729
C12	H25	1.081708
C13	C16	1.515782
C13	H26	1.091924
C13	C17	1.512618
C14	C18	1.386593
C14	H28	1.083544
C15	C19	1.387318
C15	H29	1.083212
C16	H32	1.090604
C16	H31	1.090170
C16	H30	1.091370
C17	H35	1.090503
C17	H33	1.091462
C17	H34	1.089646
C18	H37	1.082429
C18	C20	1.388685
C19	H38	1.082474
C19	C20	1.388785
C20	H39	1.082127
C22	H41	1.092796
C22	H42	1.087358
C22	H40	1.092613

Solvation input


CPCM Dielectric	-0.04140335Eh
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	-995.13141176	Eh
Nuclear Repulsion	1756.69142618	Eh
Electronic Energy	-2751.82283794	Eh
One Electron Energy	-4843.52645359	Eh
Two Electron Energy	2091.70361565	Eh
Potential Energy	-1985.90057825	Eh
Kinetic Energy	990.76916649	Eh
Virial Ratio	2.00440289
Dispersion correction	-0.018118653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.64797	1.28122	-0.36676
y	-10.04364	10.27674	0.23311
z	0.29056	-1.98911	-1.69856
μ [Debye]			4.45645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13141176	Eh
Final Single Point Energy	-995.14953041
CPCM Dielectric	-0.04140335	Eh
Nuclear Repulsion	1756.69142618	Eh
Dispersion correction	-0.018118653	Eh

Report data

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