Bifenazate_CONF34_octanol

Title:	Bifenazate_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344908
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_CONF34_octanol
O	2.158350	-1.423330	0.292255
O	2.397945	2.554914	-0.133362
O	1.752478	-3.107660	-1.157917
N	1.896555	0.381413	-1.579536
N	1.836345	-0.957477	-1.850164
C	-1.452526	1.005983	-0.099454
C	0.863091	0.945796	-0.832048
C	-0.418836	0.421283	-0.836488
C	-2.806603	0.417201	-0.120270
C	1.125400	2.103223	-0.077078
C	-1.172348	2.142166	0.648848
C	0.107262	2.686567	0.658247
C	2.183954	-2.295014	1.442235
C	-2.986754	-0.967631	-0.140847
C	-3.941927	1.230391	-0.120948
C	3.564112	-2.900291	1.599134
C	1.782060	-1.431112	2.618560
C	-4.258368	-1.520579	-0.163250
C	-5.213842	0.677684	-0.140115
C	-5.378696	-0.700580	-0.162506
C	1.903396	-1.931202	-0.902956
C	2.770887	3.631688	0.701296
H	-0.625321	-0.453121	-1.441221
H	-1.940217	2.603925	1.256120
H	0.295931	3.562974	1.264091
H	1.444483	-3.087182	1.304134
H	2.824769	0.697386	-1.338975
H	-2.124636	-1.623343	-0.120349
H	-3.832013	2.307986	-0.127761
H	3.833701	-3.524975	0.747256
H	4.324114	-2.125416	1.714479
H	3.590543	-3.530191	2.489000
H	1.760501	-2.031553	3.527778
H	0.787577	-1.005591	2.476601
H	2.487844	-0.612882	2.773394
H	1.609788	-1.232399	-2.794251
H	-4.373039	-2.597118	-0.173799
H	-6.079358	1.328027	-0.147292
H	-6.371232	-1.132032	-0.180069
H	2.621603	3.398406	1.759102
H	2.225806	4.547549	0.457914
H	3.831319	3.803987	0.528883

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	1.443240
O1	C21	1.323429
O2	C22	1.412509
O2	C10	1.351504
O3	C21	1.213192
N4	N5	1.367293
N4	H27	1.009599
N4	C7	1.394745
N5	H36	1.009064
N5	C21	1.360088
C6	C11	1.389017
C6	C9	1.476693
C6	C8	1.397715
C7	C10	1.406564
C7	C8	1.385089
C8	H23	1.083015
C9	C14	1.396652
C9	C15	1.396510
C10	C12	1.384774
C11	C12	1.390634
C11	H24	1.082416
C12	H25	1.082004
C13	H26	1.092437
C13	C16	1.515194
C13	C17	1.513799
C14	H28	1.083340
C14	C18	1.386815
C15	C19	1.386946
C15	H29	1.083208
C16	H32	1.090566
C16	H31	1.091485
C16	H30	1.090231
C17	H33	1.089803
C17	H35	1.091607
C17	H34	1.090971
C18	C20	1.388356
C18	H37	1.082680
C19	H38	1.082643
C19	C20	1.388269
C20	H39	1.082399
C22	H41	1.093229
C22	H42	1.088085
C22	H40	1.093462

Solvation input


CPCM Dielectric	-0.02950058Eh
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	-995.13852888	Eh
Nuclear Repulsion	1797.58432935	Eh
Electronic Energy	-2792.72285822	Eh
One Electron Energy	-4925.00574786	Eh
Two Electron Energy	2132.28288964	Eh
Potential Energy	-1985.92250045	Eh
Kinetic Energy	990.78397158	Eh
Virial Ratio	2.00439506
Dispersion correction	-0.019262583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.05086	-5.34536	0.70550
y	-0.80901	2.28601	1.47700
z	13.14150	-11.99184	1.14966
μ [Debye]			5.08422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13852888	Eh
Final Single Point Energy	-995.15779146
CPCM Dielectric	-0.02950058	Eh
Nuclear Repulsion	1797.58432935	Eh
Dispersion correction	-0.019262583	Eh

Report data

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