Bifenazate_CONF133_gas

Title:	Bifenazate_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345025
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_CONF133_gas
O	1.981100	-2.746348	-0.276338
O	2.357286	3.120572	-0.574377
O	2.451604	-0.930357	0.990944
N	2.108647	0.587145	-1.292754
N	2.127952	-0.775042	-1.253984
C	-1.336925	1.298848	-0.092650
C	0.996231	1.240933	-0.759614
C	-0.230166	0.620046	-0.606610
C	-2.623004	0.596110	0.077197
C	1.123087	2.592767	-0.398731
C	-1.192463	2.631299	0.260258
C	0.030854	3.274174	0.106627
C	1.963947	-3.618294	0.866628
C	-3.387019	0.775598	1.229826
C	-3.102929	-0.272099	-0.903141
C	0.627203	-3.520135	1.579389
C	2.239959	-5.011604	0.338471
C	-4.590199	0.109066	1.397594
C	-4.304665	-0.941410	-0.735963
C	-5.054174	-0.753864	0.415958
C	2.202839	-1.447289	-0.064297
C	2.597058	4.424999	-0.115014
H	-0.329508	-0.428756	-0.855487
H	-2.039405	3.189531	0.636961
H	0.111044	4.315813	0.386686
H	2.763011	-3.320550	1.550309
H	2.995636	1.003873	-1.057326
H	-3.018914	1.423572	2.015307
H	-2.538986	-0.405557	-1.818023
H	0.446420	-2.515344	1.958312
H	-0.193309	-3.794207	0.914250
H	0.608634	-4.201365	2.430836
H	2.270031	-5.721250	1.165258
H	3.198372	-5.060628	-0.178125
H	1.460333	-5.337188	-0.351697
H	1.871383	-1.260788	-2.097201
H	-5.162660	0.255769	2.304283
H	-4.661610	-1.604980	-1.512986
H	-5.992538	-1.276333	0.547550
H	2.402973	4.524388	0.957428
H	1.996975	5.167245	-0.650569
H	3.648565	4.633044	-0.299816

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	1.334797
O1	C13	1.437691
O2	C22	1.403579
O2	C10	1.353764
O3	C21	1.201098
N4	N5	1.362875
N4	H27	1.007888
N4	C7	1.396118
N5	C21	1.368532
N5	H36	1.006376
C6	C11	1.385943
C6	C9	1.475360
C6	C8	1.396368
C7	C10	1.404914
C7	C8	1.383098
C8	H23	1.082494
C9	C14	1.394449
C9	C15	1.394696
C10	C12	1.382995
C11	C12	1.390466
C11	H24	1.082053
C12	H25	1.081608
C13	C16	1.518074
C13	C17	1.515403
C13	H26	1.092966
C14	C18	1.385660
C14	H28	1.082752
C15	H29	1.082983
C15	C19	1.385675
C16	H30	1.088977
C16	H32	1.090588
C16	H31	1.091222
C17	H33	1.089990
C17	H34	1.089876
C17	H35	1.090942
C18	H37	1.082275
C18	C20	1.386914
C19	C20	1.387033
C19	H38	1.082358
C20	H39	1.082043
C22	H42	1.087705
C22	H40	1.094385
C22	H41	1.094462

Total SCF energy

	Value	Units
Total Energy	-995.11691572	Eh
Nuclear Repulsion	1766.98177571	Eh
Electronic Energy	-2762.09869143	Eh
One Electron Energy	-4863.26857776	Eh
Two Electron Energy	2101.16988633	Eh
Potential Energy	-1985.95285582	Eh
Kinetic Energy	990.83594010	Eh
Virial Ratio	2.00432057
Dispersion correction	-0.017977754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02222	0.16253	0.18475
y	-9.90354	9.77614	-0.12741
z	5.41929	-5.64222	-0.22293
μ [Debye]			0.80404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11691572	Eh
Final Single Point Energy	-995.13489347
Nuclear Repulsion	1766.98177571	Eh
Dispersion correction	-0.017977754	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License