Bifenazate_CONF132_gas

Title:	Bifenazate_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345026
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_CONF132_gas
O	2.154367	-2.534525	0.816432
O	2.290570	3.135175	-0.667486
O	2.366924	-1.143086	-0.955817
N	2.220490	0.954224	0.831191
N	2.296789	-0.362136	1.177566
C	-1.361104	1.251131	-0.116801
C	1.031516	1.408387	0.256402
C	-0.180200	0.770922	0.452556
C	-2.631685	0.533340	0.098790
C	1.066290	2.575897	-0.524202
C	-1.306906	2.400436	-0.889047
C	-0.099587	3.059833	-1.089328
C	1.984027	-3.682087	-0.032970
C	-2.981600	0.057615	1.362073
C	-3.511217	0.306937	-0.959319
C	2.398019	-4.885381	0.789359
C	0.543596	-3.767780	-0.504842
C	-4.170470	-0.625836	1.561148
C	-4.700886	-0.375436	-0.761803
C	-5.035262	-0.846339	0.499280
C	2.274898	-1.343867	0.224973
C	2.430539	4.222396	-1.543611
H	-0.212453	-0.144342	1.029631
H	-2.210691	2.807958	-1.322348
H	-0.089225	3.957606	-1.692258
H	2.645221	-3.583549	-0.897302
H	3.058219	1.297400	0.387763
H	-2.324796	0.246502	2.202211
H	-3.245681	0.646107	-1.952761
H	3.432078	-4.804653	1.123639
H	1.761021	-5.005696	1.666652
H	2.311565	-5.790347	0.188227
H	0.261461	-2.898748	-1.097281
H	-0.140911	-3.849785	0.340964
H	0.408352	-4.650669	-1.130413
H	2.173664	-0.591069	2.149565
H	-4.426740	-0.979664	2.551379
H	-5.364879	-0.548812	-1.598699
H	-5.963140	-1.381211	0.653350
H	3.486767	4.482156	-1.552427
H	1.861319	5.095906	-1.210850
H	2.122782	3.969825	-2.563009

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	1.334922
O1	C13	1.437845
O2	C10	1.353582
O2	C22	1.403295
O3	C21	1.201269
N4	N5	1.363305
N4	H27	1.008062
N4	C7	1.396533
N5	H36	1.006157
N5	C21	1.368104
C6	C11	1.385714
C6	C8	1.396174
C6	C9	1.475154
C7	C10	1.404860
C7	C8	1.383146
C8	H23	1.082480
C9	C14	1.394503
C9	C15	1.394428
C10	C12	1.383051
C11	H24	1.081966
C11	C12	1.390157
C12	H25	1.081494
C13	C17	1.518173
C13	C16	1.515101
C13	H26	1.092683
C14	H28	1.083006
C14	C18	1.385694
C15	H29	1.082808
C15	C19	1.385625
C16	H30	1.089742
C16	H31	1.090819
C16	H32	1.089861
C17	H34	1.091175
C17	H33	1.088945
C17	H35	1.090469
C18	C20	1.387101
C18	H37	1.082324
C19	C20	1.387043
C19	H38	1.082285
C20	H39	1.082027
C22	H40	1.087736
C22	H41	1.094423
C22	H42	1.094385

Total SCF energy

	Value	Units
Total Energy	-995.11686838	Eh
Nuclear Repulsion	1768.67062267	Eh
Electronic Energy	-2763.78749105	Eh
One Electron Energy	-4866.66451184	Eh
Two Electron Energy	2102.87702079	Eh
Potential Energy	-1985.95821481	Eh
Kinetic Energy	990.84134643	Eh
Virial Ratio	2.00431504
Dispersion correction	-0.018066143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34233	0.54536	0.20303
y	-11.03815	10.97287	-0.06528
z	-2.45247	2.65991	0.20743
μ [Debye]			0.75621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11686838	Eh
Final Single Point Energy	-995.13493453
Nuclear Repulsion	1768.67062267	Eh
Dispersion correction	-0.018066143	Eh

Report data

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