Bifenazate_CONF43_octanol

Title:	Bifenazate_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344899
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_CONF43_octanol
O	2.034405	-1.445852	-0.357824
O	2.488554	2.529926	0.353508
O	1.710116	-3.199132	1.029902
N	1.960705	0.261320	1.618743
N	1.862884	-1.087284	1.821051
C	-1.373434	1.026842	0.167567
C	0.928600	0.897038	0.928821
C	-0.359418	0.389777	0.887718
C	-2.727626	0.441126	0.115241
C	1.211298	2.098206	0.253284
C	-1.072131	2.201178	-0.508882
C	0.210736	2.736160	-0.459982
C	1.911414	-2.241065	-1.556090
C	-3.317299	-0.114854	1.251797
C	-3.447053	0.421512	-1.081193
C	1.313552	-1.324346	-2.602618
C	3.271009	-2.779632	-1.950328
C	-4.586255	-0.672464	1.193767
C	-4.715822	-0.135382	-1.139460
C	-5.291313	-0.685471	-0.002198
C	1.858042	-2.012866	0.824741
C	2.874392	3.672549	-0.382166
H	-0.576157	-0.541416	1.396827
H	-1.837531	2.724793	-1.067085
H	0.412167	3.656440	-0.992188
H	1.226630	-3.070127	-1.365526
H	2.891039	0.556922	1.359074
H	-2.787917	-0.095665	2.196832
H	-3.000984	0.825157	-1.982071
H	1.194933	-1.864590	-3.541805
H	0.329022	-0.964693	-2.300077
H	1.953453	-0.460446	-2.791245
H	3.685336	-3.433434	-1.182085
H	3.979162	-1.969828	-2.135046
H	3.183268	-3.363785	-2.867033
H	1.706320	-1.407043	2.765060
H	-5.028066	-1.092281	2.088670
H	-5.251636	-0.148698	-2.080155
H	-6.280756	-1.122015	-0.047766
H	2.326323	4.565314	-0.069411
H	2.739945	3.530529	-1.457988
H	3.932338	3.827620	-0.180635

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	1.323280
O1	C13	1.443375
O2	C10	1.351965
O2	C22	1.412683
O3	C21	1.212930
N4	N5	1.367198
N4	H27	1.010114
N4	C7	1.394765
N5	C21	1.359911
N5	H36	1.008916
C6	C8	1.397390
C6	C9	1.476359
C6	C11	1.388320
C7	C10	1.406795
C7	C8	1.384916
C8	H23	1.083184
C9	C15	1.396214
C9	C14	1.395918
C10	C12	1.384506
C11	C12	1.390807
C11	H24	1.082405
C12	H25	1.082004
C13	C16	1.514277
C13	H26	1.092057
C13	C17	1.514588
C14	H28	1.083377
C14	C18	1.387280
C15	H29	1.083277
C15	C19	1.386831
C16	H32	1.091502
C16	H31	1.090954
C16	H30	1.089957
C17	H33	1.090560
C17	H35	1.090542
C17	H34	1.091505
C18	C20	1.388383
C18	H37	1.082726
C19	C20	1.388219
C19	H38	1.082673
C20	H39	1.082425
C22	H40	1.093263
C22	H42	1.088077
C22	H41	1.093453

Solvation input


CPCM Dielectric	-0.02974486Eh
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	-995.13789024	Eh
Nuclear Repulsion	1803.77644534	Eh
Electronic Energy	-2798.91433558	Eh
One Electron Energy	-4937.45716183	Eh
Two Electron Energy	2138.54282624	Eh
Potential Energy	-1985.92760514	Eh
Kinetic Energy	990.78971489	Eh
Virial Ratio	2.00438860
Dispersion correction	-0.019501003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.72427	-4.06160	0.66267
y	-0.00584	1.52849	1.52264
z	-13.42965	12.35133	-1.07832
μ [Debye]			5.03272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13789024	Eh
Final Single Point Energy	-995.15739124
CPCM Dielectric	-0.02974486	Eh
Nuclear Repulsion	1803.77644534	Eh
Dispersion correction	-0.019501003	Eh

Report data

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