Bifenazate_CONF47_octanol

Title:	Bifenazate_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344897
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_CONF47_octanol
O	2.082821	-1.469911	0.068206
O	2.471099	2.524506	-0.143634
O	1.667232	-2.880349	1.782963
N	1.867547	0.629049	1.605216
N	1.762982	-0.643626	2.096927
C	-1.395691	1.025601	-0.132376
C	0.871861	1.076726	0.734021
C	-0.416177	0.569145	0.754731
C	-2.755063	0.449757	-0.098417
C	1.194611	2.086467	-0.190548
C	-1.056160	2.014795	-1.045734
C	0.229409	2.544455	-1.071295
C	2.014529	-2.506694	-0.933974
C	-3.450060	0.187084	-1.280598
C	-3.376589	0.146033	1.114476
C	1.535984	-1.827027	-2.199197
C	3.372157	-3.157787	-1.089789
C	-4.723140	-0.362788	-1.251095
C	-4.649547	-0.403945	1.144337
C	-5.329119	-0.661986	-0.038283
C	1.826598	-1.765492	1.331505
C	2.905596	3.454529	-1.114255
H	-0.660010	-0.221413	1.453781
H	-1.794947	2.402320	-1.735516
H	0.460730	3.319099	-1.790445
H	1.279127	-3.252004	-0.623229
H	2.809002	0.863666	1.324136
H	-2.982969	0.392634	-2.236156
H	-2.868105	0.356511	2.047497
H	2.237955	-1.062727	-2.536821
H	1.435509	-2.563160	-2.996920
H	0.560776	-1.360318	-2.054447
H	4.127195	-2.429942	-1.392613
H	3.323730	-3.929022	-1.859265
H	3.700992	-3.635108	-0.166481
H	1.552867	-0.748736	3.077945
H	-5.239453	-0.565810	-2.180822
H	-5.113893	-0.625826	2.096924
H	-6.322208	-1.091874	-0.015136
H	3.962337	3.629517	-0.923632
H	2.374875	4.406887	-1.034872
H	2.793005	3.067058	-2.130449

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	1.443588
O1	C21	1.322476
O2	C22	1.412740
O2	C10	1.350371
O3	C21	1.213309
N4	H27	1.010143
N4	N5	1.368362
N4	C7	1.396705
N5	H36	1.008758
N5	C21	1.359596
C6	C8	1.398127
C6	C9	1.476700
C6	C11	1.388528
C7	C10	1.406617
C7	C8	1.384597
C8	H23	1.083101
C9	C14	1.396270
C9	C15	1.396299
C10	C12	1.384588
C11	C12	1.390640
C11	H24	1.082488
C12	H25	1.082016
C13	H26	1.092184
C13	C16	1.513850
C13	C17	1.513722
C14	C18	1.387070
C14	H28	1.083289
C15	H29	1.083229
C15	C19	1.387007
C16	H30	1.091287
C16	H31	1.090114
C16	H32	1.090780
C17	H34	1.090524
C17	H33	1.091578
C17	H35	1.090168
C18	H37	1.082677
C18	C20	1.388396
C19	H38	1.082714
C19	C20	1.388162
C20	H39	1.082389
C22	H40	1.087961
C22	H41	1.093139
C22	H42	1.093371

Solvation input


CPCM Dielectric	-0.02975842Eh
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	-995.13796103	Eh
Nuclear Repulsion	1802.29454029	Eh
Electronic Energy	-2797.43250133	Eh
One Electron Energy	-4934.47770270	Eh
Two Electron Energy	2137.04520137	Eh
Potential Energy	-1985.92960846	Eh
Kinetic Energy	990.79164743	Eh
Virial Ratio	2.00438671
Dispersion correction	-0.019450190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.55594	-4.84893	0.70701
y	-3.01037	4.26485	1.25448
z	-12.84374	11.46434	-1.37940
μ [Debye]			5.06853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13796103	Eh
Final Single Point Energy	-995.15741122
CPCM Dielectric	-0.02975842	Eh
Nuclear Repulsion	1802.29454029	Eh
Dispersion correction	-0.019450190	Eh

Report data

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