Bifenazate_CONF177_octanol

Title:	Bifenazate_CONF177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344938
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_CONF177_octanol
O	2.017798	-2.576878	0.818004
O	2.278168	3.123416	-0.595480
O	2.279077	-1.163166	-0.929846
N	2.125875	0.908078	0.860878
N	2.152641	-0.412772	1.206560
C	-1.421526	1.294487	-0.180883
C	0.965046	1.398550	0.258728
C	-0.265290	0.782547	0.415156
C	-2.714882	0.605469	0.000587
C	1.045337	2.579884	-0.501757
C	-1.320916	2.450489	-0.941888
C	-0.095553	3.090378	-1.097660
C	1.994001	-3.759693	-0.013500
C	-3.075674	0.073529	1.240189
C	-3.606442	0.464586	-1.064500
C	3.259909	-4.548481	0.243908
C	0.734371	-4.525666	0.329262
C	-4.286084	-0.582557	1.408247
C	-4.816480	-0.192484	-0.897116
C	-5.161727	-0.719955	0.339808
C	2.153977	-1.383306	0.253978
C	2.452188	4.264396	-1.410496
H	-0.329879	-0.132605	0.990521
H	-2.199570	2.881482	-1.404541
H	-0.051970	3.995419	-1.688861
H	1.959200	-3.458624	-1.061154
H	2.992041	1.226343	0.450982
H	-2.411301	0.187519	2.088284
H	-3.342846	0.851887	-2.041184
H	3.332160	-4.862138	1.286911
H	3.268198	-5.445669	-0.375933
H	4.149224	-3.967714	-0.005208
H	0.723829	-4.839374	1.374665
H	0.669921	-5.421529	-0.288841
H	-0.158037	-3.927997	0.138139
H	1.992700	-0.640378	2.176638
H	-4.547909	-0.982122	2.379888
H	-5.488215	-0.299581	-1.739453
H	-6.105223	-1.234389	0.469837
H	3.509632	4.516759	-1.367923
H	1.875400	5.118954	-1.046432
H	2.180819	4.068628	-2.451427

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	1.327134
O1	C13	1.446035
O2	C10	1.350586
O2	C22	1.412929
O3	C21	1.210599
N4	N5	1.365598
N4	H27	1.009728
N4	C7	1.396664
N5	C21	1.359908
N5	H36	1.009176
C6	C11	1.387657
C6	C8	1.397937
C6	C9	1.476634
C7	C10	1.407243
C7	C8	1.384795
C8	H23	1.082922
C9	C14	1.396332
C9	C15	1.396115
C10	C12	1.384678
C11	H24	1.082514
C11	C12	1.391128
C12	H25	1.081904
C13	C17	1.513561
C13	C16	1.513595
C13	H26	1.090611
C14	H28	1.083351
C14	C18	1.387006
C15	H29	1.083234
C15	C19	1.387065
C16	H30	1.091538
C16	H32	1.090977
C16	H31	1.090513
C17	H35	1.090930
C17	H34	1.090310
C17	H33	1.091509
C18	H37	1.082724
C18	C20	1.388233
C19	H38	1.082695
C19	C20	1.388309
C20	H39	1.082467
C22	H40	1.087974
C22	H41	1.093388
C22	H42	1.093391

Solvation input


CPCM Dielectric	-0.03074564Eh
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	-995.13919262	Eh
Nuclear Repulsion	1754.09781377	Eh
Electronic Energy	-2749.23700639	Eh
One Electron Energy	-4838.60630491	Eh
Two Electron Energy	2089.36929853	Eh
Potential Energy	-1985.92457016	Eh
Kinetic Energy	990.78537754	Eh
Virial Ratio	2.00439431
Dispersion correction	-0.017456314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.19685	-1.93884	0.25801
y	-11.61512	11.45827	-0.15685
z	-1.73762	2.22963	0.49201
μ [Debye]			1.46732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13919262	Eh
Final Single Point Energy	-995.15664893
CPCM Dielectric	-0.03074564	Eh
Nuclear Repulsion	1754.09781377	Eh
Dispersion correction	-0.017456314	Eh

Report data

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