pefurazoate_CONF595_octanol

Title:	pefurazoate_CONF595_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435443
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF595_octanol
O	1.402348	-2.305417	-0.121416
O	-2.846033	2.215683	-0.552402
O	1.511456	-0.637842	1.360358
O	1.859915	0.734053	-1.318287
N	-0.127173	0.874304	-0.256267
N	1.046876	2.810808	-0.922055
N	0.573339	4.906212	-1.404907
C	-0.220779	-0.581717	-0.299269
C	-0.540156	-1.147927	-1.682286
C	-0.920955	1.543474	0.775993
C	1.006990	-1.162401	0.399496
C	0.964233	1.401529	-0.845396
C	-1.795314	-0.539994	-2.289037
C	-2.377086	1.506653	0.497829
C	2.538440	-2.971658	0.455765
C	2.183454	-3.790841	1.678299
C	-3.400653	0.859372	1.105395
C	1.141406	-4.877016	1.412448
C	2.232602	3.507193	-0.843702
C	0.083640	3.711703	-1.278413
C	-4.580579	1.194407	0.373504
C	-4.178098	2.015412	-0.621832
C	1.911611	4.794563	-1.124994
C	0.851047	-5.668536	2.646715
C	1.125047	-6.956985	2.809965
H	-1.066041	-0.846262	0.346138
H	0.301820	-1.026702	-2.363455
H	-0.692947	-2.222074	-1.566246
H	-0.568254	2.565151	0.909784
H	-0.746116	1.040403	1.729470
H	-2.654408	-0.633043	-1.620980
H	-1.670657	0.514162	-2.534051
H	-2.048076	-1.057263	-3.215896
H	3.319374	-2.245350	0.686679
H	2.907003	-3.615449	-0.342960
H	1.856221	-3.138500	2.491877
H	3.112886	-4.257209	2.017863
H	-3.324240	0.218663	1.969400
H	1.491583	-5.539406	0.616048
H	0.214511	-4.416326	1.057446
H	3.163218	3.035873	-0.578742
H	-0.940086	3.427504	-1.458005
H	-5.588886	0.865137	0.564323
H	-4.701544	2.519011	-1.418356
H	2.569461	5.648826	-1.141122
H	0.396702	-5.119815	3.467973
H	0.900152	-7.471619	3.735556
H	1.579018	-7.549302	2.023401

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	C11	1.316869
O1	C15	1.437957
O2	C22	1.348824
O2	C14	1.351155
O3	C11	1.205365
O4	C12	1.213011
N5	C10	1.464049
N5	C8	1.459660
N5	C12	1.347667
N6	C12	1.413780
N6	C19	1.377330
N6	C20	1.366172
N7	C23	1.371783
N7	C20	1.297173
C8	H26	1.095902
C8	C9	1.528179
C8	C11	1.527378
C9	H28	1.091147
C9	H27	1.089775
C9	C13	1.520905
C10	H29	1.089092
C10	H30	1.092139
C10	C14	1.482919
C13	H32	1.089411
C13	H31	1.092246
C13	H33	1.091111
C14	C17	1.354916
C15	C16	1.513825
C15	H35	1.090077
C15	H34	1.091193
C16	H37	1.093913
C16	C18	1.528502
C16	H36	1.092950
C17	H38	1.078356
C17	C21	1.428334
C18	H39	1.093452
C18	C24	1.494733
C18	H40	1.094256
C19	H41	1.076286
C19	C23	1.356275
C20	H42	1.077514
C21	H43	1.077735
C21	C22	1.351567
C22	H44	1.077988
C23	H45	1.078328
C24	H46	1.087193
C24	C25	1.327338
C25	H48	1.084256
C25	H47	1.082656

Solvation input


CPCM Dielectric	-0.03502317Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1165.02801933	Eh
Nuclear Repulsion	2263.69048396	Eh
Electronic Energy	-3428.71850329	Eh
One Electron Energy	-6084.01047496	Eh
Two Electron Energy	2655.29197167	Eh
Potential Energy	-2325.07226373	Eh
Kinetic Energy	1160.04424440	Eh
Virial Ratio	2.00429619
Dispersion correction	-0.025668023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.13018	0.63974	-1.49044
y	-27.74998	25.78783	-1.96215
z	5.19517	-4.38435	0.81082
μ [Debye]			6.59344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02801933	Eh
Final Single Point Energy	-1165.05368735
CPCM Dielectric	-0.03502317	Eh
Nuclear Repulsion	2263.69048396	Eh
Dispersion correction	-0.025668023	Eh

Report data

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