Bifenazate_CONF338_gas

Title:	Bifenazate_CONF338_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344986
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_CONF338_gas
O	2.240694	-2.550777	1.009808
O	2.171589	3.284312	-0.798933
O	2.526949	-1.708127	-1.069342
N	2.202964	0.786514	0.061175
N	2.282847	-0.366559	0.765429
C	-1.449015	1.356102	-0.194953
C	0.978105	1.386832	-0.163918
C	-0.223456	0.732654	0.050794
C	-2.708780	0.625478	0.039077
C	0.954349	2.713164	-0.635610
C	-1.452506	2.659482	-0.664069
C	-0.255212	3.333518	-0.882272
C	2.304014	-3.903870	0.533382
C	-3.789518	1.247091	0.663451
C	-2.848386	-0.704609	-0.356480
C	2.721756	-4.751675	1.718625
C	0.962279	-4.325989	-0.037344
C	-4.972762	0.561136	0.885825
C	-4.030698	-1.391904	-0.133652
C	-5.098198	-0.762058	0.489194
C	2.359461	-1.568604	0.108996
C	2.233209	4.606505	-1.264346
H	-0.217854	-0.279165	0.434535
H	-2.387214	3.154373	-0.891659
H	-0.288681	4.347933	-1.255901
H	3.065145	-3.967782	-0.248515
H	3.022169	1.367700	0.075805
H	-3.691020	2.271417	1.000712
H	-2.030166	-1.196794	-0.867772
H	1.982299	-4.708795	2.519613
H	2.821666	-5.792735	1.411965
H	3.681968	-4.428820	2.120729
H	0.176336	-4.255447	0.716509
H	1.010904	-5.362617	-0.372404
H	0.682224	-3.716657	-0.895342
H	2.015817	-0.362533	1.740827
H	-5.796848	1.059644	1.379494
H	-4.122051	-2.420451	-0.457818
H	-6.021974	-1.297982	0.662803
H	1.797143	4.711492	-2.262489
H	3.287106	4.870453	-1.317480
H	1.731935	5.305788	-0.587535

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	1.337995
O1	C13	1.435915
O2	C22	1.403068
O2	C10	1.354458
O3	C21	1.198332
N4	N5	1.353489
N4	H27	1.004534
N4	C7	1.382508
N5	H36	1.011297
N5	C21	1.371746
C6	C9	1.474988
C6	C8	1.396808
C6	C11	1.385237
C7	C8	1.384846
C7	C10	1.407911
C8	H23	1.082158
C9	C14	1.394360
C9	C15	1.394664
C10	C12	1.381564
C11	H24	1.081847
C11	C12	1.391205
C12	H25	1.081553
C13	C17	1.517948
C13	H26	1.093054
C13	C16	1.515943
C14	H28	1.082908
C14	C18	1.385659
C15	H29	1.083120
C15	C19	1.385600
C16	H31	1.089875
C16	H30	1.090971
C16	H32	1.089922
C17	H34	1.090517
C17	H35	1.088980
C17	H33	1.091319
C18	C20	1.387045
C18	H37	1.082283
C19	H38	1.082284
C19	C20	1.387155
C20	H39	1.081997
C22	H42	1.094690
C22	H41	1.087746
C22	H40	1.094288

Total SCF energy

	Value	Units
Total Energy	-995.11505420	Eh
Nuclear Repulsion	1741.79247719	Eh
Electronic Energy	-2736.90753140	Eh
One Electron Energy	-4812.71955562	Eh
Two Electron Energy	2075.81202423	Eh
Potential Energy	-1985.95128231	Eh
Kinetic Energy	990.83622810	Eh
Virial Ratio	2.00431840
Dispersion correction	-0.017407687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63660	-0.42322	0.21338
y	-10.13184	10.57940	0.44756
z	2.55192	-1.73697	0.81495
μ [Debye]			2.42470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.1150542	Eh
Final Single Point Energy	-995.13246189
Nuclear Repulsion	1741.79247719	Eh
Dispersion correction	-0.017407687	Eh

Report data

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