Bifenazate_CONF74_gas

Title:	Bifenazate_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344965
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_CONF74_gas
O	2.012094	-2.736920	-0.059691
O	2.344120	3.094095	-0.744032
O	2.430232	-0.823730	1.074744
N	2.127849	0.516852	-1.316061
N	2.160795	-0.840238	-1.181120
C	-1.343412	1.269216	-0.221034
C	1.004208	1.191891	-0.832808
C	-0.218988	0.569866	-0.664038
C	-2.620715	0.561384	-0.014496
C	1.111200	2.566180	-0.561790
C	-1.220608	2.625336	0.037486
C	-0.000088	3.269140	-0.132221
C	1.991496	-3.514592	1.149083
C	-3.833649	1.138834	-0.389065
C	-2.645689	-0.704975	0.570519
C	0.639673	-3.390812	1.829434
C	2.308007	-4.939621	0.744009
C	-5.031755	0.473504	-0.183334
C	-3.842290	-1.372937	0.773261
C	-5.041869	-0.786196	0.397421
C	2.214319	-1.421794	0.055618
C	2.557171	4.434018	-0.384897
H	-0.315432	-0.483148	-0.895295
H	-2.066173	3.187401	0.411428
H	0.068430	4.324225	0.095702
H	2.769471	-3.144474	1.821500
H	3.007347	0.956610	-1.094386
H	-3.835395	2.109950	-0.868197
H	-1.717940	-1.159483	0.896503
H	-0.162251	-3.729315	1.170912
H	0.616494	-4.008267	2.727974
H	0.437594	-2.364290	2.132984
H	1.549600	-5.341309	0.070711
H	2.340335	-5.576435	1.627985
H	3.276552	-5.006858	0.249034
H	1.920785	-1.386274	-1.991668
H	-5.961260	0.937802	-0.486500
H	-3.838517	-2.351291	1.236166
H	-5.977461	-1.305745	0.557037
H	1.959906	5.122871	-0.990462
H	3.609884	4.641737	-0.562760
H	2.337990	4.615642	0.671826

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	1.335570
O1	C13	1.437474
O2	C22	1.403482
O2	C10	1.353513
O3	C21	1.201215
N4	H27	1.007990
N4	C7	1.397061
N4	N5	1.364180
N5	C21	1.367696
N5	H36	1.006354
C6	C8	1.396307
C6	C11	1.385992
C6	C9	1.474852
C7	C10	1.404837
C7	C8	1.382609
C8	H23	1.082414
C9	C14	1.394618
C9	C15	1.395181
C10	C12	1.383345
C11	C12	1.390307
C11	H24	1.082003
C12	H25	1.081595
C13	C16	1.518428
C13	C17	1.514916
C13	H26	1.092876
C14	C18	1.385802
C14	H28	1.082884
C15	H29	1.083310
C15	C19	1.385327
C16	H32	1.089370
C16	H31	1.090487
C16	H30	1.091475
C17	H35	1.089771
C17	H34	1.089950
C17	H33	1.090809
C18	H37	1.082341
C18	C20	1.387164
C19	C20	1.387267
C19	H38	1.082346
C20	H39	1.082008
C22	H41	1.087652
C22	H42	1.094391
C22	H40	1.094510

Total SCF energy

	Value	Units
Total Energy	-995.11697199	Eh
Nuclear Repulsion	1772.34448802	Eh
Electronic Energy	-2767.46146001	Eh
One Electron Energy	-4873.89231337	Eh
Two Electron Energy	2106.43085336	Eh
Potential Energy	-1985.95133087	Eh
Kinetic Energy	990.83435888	Eh
Virial Ratio	2.00432223
Dispersion correction	-0.018600208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09021	0.13804	0.22825
y	-9.45431	9.31471	-0.13960
z	6.20780	-6.42834	-0.22055
μ [Debye]			0.88134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11697199	Eh
Final Single Point Energy	-995.13557219
Nuclear Repulsion	1772.34448802	Eh
Dispersion correction	-0.018600208	Eh

Report data

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