Bifenazate_CONF342_gas

Title:	Bifenazate_CONF342_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344982
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_CONF342_gas
O	1.970638	-2.806826	-0.236077
O	2.214440	3.295203	-0.489202
O	2.449109	-1.371544	1.444896
N	2.149096	0.651279	-0.409690
N	2.153418	-0.670117	-0.712760
C	-1.469645	1.416851	-0.165260
C	0.950976	1.342273	-0.349071
C	-0.272387	0.702090	-0.247561
C	-2.748484	0.695519	-0.024275
C	0.979749	2.749498	-0.379054
C	-1.422031	2.800878	-0.200746
C	-0.202518	3.461768	-0.308966
C	2.016024	-3.946208	0.636427
C	-2.852465	-0.405502	0.825958
C	-3.882315	1.093252	-0.731709
C	1.152233	-5.009253	-0.012501
C	3.449225	-4.404384	0.834510
C	-4.050110	-1.088212	0.962969
C	-5.081501	0.412429	-0.593768
C	-5.170681	-0.682415	0.253090
C	2.211308	-1.602010	0.293493
C	2.326098	4.693751	-0.521585
H	-0.308848	-0.379288	-0.244354
H	-2.331104	3.380561	-0.111690
H	-0.196124	4.543216	-0.324869
H	1.589007	-3.668377	1.603408
H	2.968082	1.160144	-0.692902
H	-1.991516	-0.712617	1.406813
H	-3.817277	1.930174	-1.415794
H	1.544108	-5.299725	-0.988216
H	1.125920	-5.900013	0.614798
H	0.127000	-4.663767	-0.144555
H	3.471415	-5.288582	1.472363
H	4.051716	-3.635582	1.315743
H	3.911597	-4.668255	-0.117934
H	1.793581	-0.960504	-1.612627
H	-4.110305	-1.934876	1.634418
H	-5.947842	0.733296	-1.157482
H	-6.106554	-1.214744	0.359743
H	1.940819	5.157948	0.391401
H	1.806728	5.128515	-1.381601
H	3.386460	4.921233	-0.604780

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	C13	1.435797
O1	C21	1.337889
O2	C22	1.403372
O2	C10	1.354396
O3	C21	1.198079
N4	N5	1.355713
N4	H27	1.004933
N4	C7	1.384427
N5	H36	1.011715
N5	C21	1.372706
C6	C8	1.396812
C6	C11	1.385300
C6	C9	1.475000
C7	C8	1.384469
C7	C10	1.407838
C8	H23	1.081997
C9	C14	1.394975
C9	C15	1.394355
C10	C12	1.382026
C11	C12	1.391294
C11	H24	1.081840
C12	H25	1.081584
C13	H26	1.092971
C13	C17	1.517639
C13	C16	1.515687
C14	H28	1.083026
C14	C18	1.385359
C15	H29	1.082885
C15	C19	1.385855
C16	H31	1.089793
C16	H30	1.090853
C16	H32	1.089909
C17	H33	1.090484
C17	H34	1.088870
C17	H35	1.091130
C18	H37	1.082269
C18	C20	1.387184
C19	C20	1.387013
C19	H38	1.082255
C20	H39	1.081946
C22	H42	1.087675
C22	H40	1.094286
C22	H41	1.094711

Total SCF energy

	Value	Units
Total Energy	-995.11496361	Eh
Nuclear Repulsion	1736.39526563	Eh
Electronic Energy	-2731.51022925	Eh
One Electron Energy	-4801.91109550	Eh
Two Electron Energy	2070.40086625	Eh
Potential Energy	-1985.95111059	Eh
Kinetic Energy	990.83614697	Eh
Virial Ratio	2.00431839
Dispersion correction	-0.017159566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.82498	-2.67779	0.14719
y	-10.73983	10.90571	0.16589
z	0.06517	-1.02289	-0.95772
μ [Debye]			2.49875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11496361	Eh
Final Single Point Energy	-995.13212318
Nuclear Repulsion	1736.39526563	Eh
Dispersion correction	-0.017159566	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License