Bifenazate_CONF348_octanol

Title:	Bifenazate_CONF348_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344904
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_CONF348_octanol
O	1.934532	-2.784645	-0.234358
O	2.259828	3.317882	-0.519749
O	2.478878	-1.345607	1.423698
N	2.222932	0.664766	-0.416310
N	2.178717	-0.662696	-0.730382
C	-1.406836	1.414848	-0.135822
C	1.012252	1.355970	-0.359375
C	-0.203980	0.707601	-0.226530
C	-2.677084	0.682454	0.035551
C	1.034194	2.763630	-0.401074
C	-1.368465	2.800015	-0.198163
C	-0.154951	3.468944	-0.330107
C	1.907986	-3.938286	0.633582
C	-2.744454	-0.433901	0.872172
C	-3.837770	1.081969	-0.629440
C	0.638012	-4.698544	0.316337
C	3.162519	-4.752078	0.395759
C	-3.932351	-1.129391	1.037870
C	-5.026324	0.386123	-0.464004
C	-5.079492	-0.722703	0.369732
C	2.217057	-1.586529	0.268720
C	2.358893	4.724865	-0.602833
H	-0.232855	-0.374287	-0.214338
H	-2.279211	3.379564	-0.118009
H	-0.157903	4.550373	-0.362680
H	1.879094	-3.605316	1.672104
H	2.982923	1.147560	-0.871878
H	-1.863110	-0.751545	1.416298
H	-3.808007	1.932210	-1.300057
H	0.616547	-5.033170	-0.722429
H	0.568435	-5.581069	0.952585
H	-0.246740	-4.087389	0.501016
H	3.227859	-5.090449	-0.640046
H	3.158795	-5.634918	1.035895
H	4.060866	-4.178852	0.629428
H	1.805345	-0.935010	-1.632922
H	-3.962609	-1.987255	1.697715
H	-5.912782	0.707156	-0.996313
H	-6.007168	-1.265521	0.497797
H	1.978104	5.215235	0.297071
H	1.831400	5.121299	-1.474745
H	3.417561	4.955184	-0.702104

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	1.329808
O1	C13	1.443922
O2	C10	1.350355
O2	C22	1.412911
O3	C21	1.208540
N4	N5	1.364827
N4	C7	1.395260
N4	H27	1.009068
N5	C21	1.361302
N5	H36	1.013972
C6	C8	1.398316
C6	C11	1.387100
C6	C9	1.476245
C7	C10	1.408448
C7	C8	1.384648
C8	H23	1.082342
C9	C15	1.396072
C9	C14	1.396682
C10	C12	1.384402
C11	H24	1.082479
C11	C12	1.391938
C12	H25	1.081923
C13	C16	1.513760
C13	H26	1.090977
C13	C17	1.514157
C14	H28	1.083392
C14	C18	1.386456
C15	C19	1.387167
C15	H29	1.083293
C16	H32	1.091056
C16	H30	1.091545
C16	H31	1.090185
C17	H35	1.090970
C17	H33	1.091630
C17	H34	1.090502
C18	H37	1.082701
C18	C20	1.388429
C19	H38	1.082692
C19	C20	1.388322
C20	H39	1.082421
C22	H41	1.093453
C22	H42	1.087970
C22	H40	1.093293

Solvation input


CPCM Dielectric	-0.03385668Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.13884988	Eh
Nuclear Repulsion	1741.31540798	Eh
Electronic Energy	-2736.45425786	Eh
One Electron Energy	-4812.63829439	Eh
Two Electron Energy	2076.18403653	Eh
Potential Energy	-1985.92032803	Eh
Kinetic Energy	990.78147815	Eh
Virial Ratio	2.00439791
Dispersion correction	-0.017298759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.10668	-1.26597	-0.15930
y	-10.87555	11.06515	0.18960
z	-0.39321	-1.20223	-1.59543
μ [Debye]			4.10383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13884988	Eh
Final Single Point Energy	-995.15614864
CPCM Dielectric	-0.03385668	Eh
Nuclear Repulsion	1741.31540798	Eh
Dispersion correction	-0.017298759	Eh

Report data

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