Bifenazate_CONF290_gas

Title:	Bifenazate_CONF290_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344997
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_CONF290_gas
O	2.173380	-2.023801	0.002478
O	2.309261	2.866144	-0.457910
O	1.702227	-2.679807	2.111076
N	2.013239	0.500170	0.687299
N	1.898095	-0.493578	1.603268
C	-1.504479	1.251820	-0.213508
C	0.883848	1.147889	0.213208
C	-0.383854	0.597982	0.304630
C	-2.842295	0.641026	-0.096971
C	1.039588	2.395123	-0.420161
C	-1.330058	2.478194	-0.835286
C	-0.064704	3.045663	-0.936596
C	2.197459	-3.378239	-0.476110
C	-3.756049	0.715061	-1.148112
C	-3.229164	-0.023580	1.066604
C	1.889855	-3.302894	-1.958021
C	3.545838	-4.014658	-0.192820
C	-5.015864	0.148982	-1.038501
C	-4.486738	-0.595094	1.175929
C	-5.386932	-0.509990	0.124376
C	1.908942	-1.826474	1.285170
C	2.542289	4.113981	-1.056194
H	-0.507508	-0.374868	0.761847
H	-2.183401	3.021767	-1.218121
H	0.036607	4.010585	-1.414537
H	1.415224	-3.948405	0.031393
H	2.864876	1.032015	0.736412
H	-3.466410	1.199139	-2.072361
H	-2.546522	-0.074678	1.905691
H	2.651075	-2.733673	-2.493016
H	1.861204	-4.306725	-2.381767
H	0.923091	-2.834025	-2.139407
H	3.741878	-4.077419	0.876433
H	4.351471	-3.450770	-0.665636
H	3.568631	-5.028861	-0.592898
H	1.580819	-0.272264	2.537454
H	-5.706060	0.213516	-1.869617
H	-4.766764	-1.102360	2.089964
H	-6.369784	-0.954072	0.210114
H	2.267420	4.119989	-2.115322
H	3.609828	4.305782	-0.974264
H	2.002900	4.920761	-0.550122

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	1.324449
O1	C13	1.436708
O2	C22	1.403333
O2	C10	1.354753
O3	C21	1.205417
N4	H27	1.005265
N4	N5	1.356389
N4	C7	1.385578
N5	C21	1.370371
N5	H36	1.011112
C6	C8	1.397058
C6	C11	1.386010
C6	C9	1.475263
C7	C8	1.384855
C7	C10	1.407481
C8	H23	1.082023
C9	C14	1.394749
C9	C15	1.394731
C10	C12	1.381799
C11	H24	1.081771
C11	C12	1.390470
C12	H25	1.081557
C13	H26	1.092950
C13	C17	1.517698
C13	C16	1.515374
C14	H28	1.082801
C14	C18	1.385494
C15	H29	1.082903
C15	C19	1.385667
C16	H30	1.090728
C16	H31	1.089981
C16	H32	1.089666
C17	H33	1.088886
C17	H34	1.091132
C17	H35	1.090500
C18	C20	1.387162
C18	H37	1.082261
C19	H38	1.082217
C19	C20	1.386851
C20	H39	1.081923
C22	H41	1.087722
C22	H42	1.094506
C22	H40	1.094231

Total SCF energy

	Value	Units
Total Energy	-995.11488887	Eh
Nuclear Repulsion	1752.82505814	Eh
Electronic Energy	-2747.93994700	Eh
One Electron Energy	-4834.72675590	Eh
Two Electron Energy	2086.78680889	Eh
Potential Energy	-1985.95354339	Eh
Kinetic Energy	990.83865452	Eh
Virial Ratio	2.00431577
Dispersion correction	-0.017485264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.67309	-5.16229	0.51080
y	-5.90484	6.95659	1.05175
z	-8.64101	7.89757	-0.74345
μ [Debye]			3.52184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11488887	Eh
Final Single Point Energy	-995.13237413
Nuclear Repulsion	1752.82505814	Eh
Dispersion correction	-0.017485264	Eh

Report data

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