pefurazoate_CONF115_octanol

Title:	pefurazoate_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435483
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_CONF115_octanol
O	0.365651	-0.731137	0.413083
O	-3.439345	0.154273	0.273269
O	-1.018987	-0.713826	2.167768
O	0.263092	1.280157	-2.322952
N	-0.508615	1.767406	-0.234208
N	1.783015	1.830113	-0.737965
N	3.964489	1.560305	-0.630498
C	-0.304264	1.381228	1.164759
C	-1.208447	2.126147	2.137188
C	-1.887380	1.734122	-0.724172
C	-0.396039	-0.138678	1.313932
C	0.458307	1.586736	-1.169444
C	-1.040393	3.634842	2.055099
C	-2.517474	0.384286	-0.691987
C	0.419065	-2.163560	0.379661
C	1.266369	-2.552041	-0.811805
C	-2.345775	-0.740533	-1.430806
C	1.348103	-4.069714	-0.983541
C	2.258589	2.831348	0.080803
C	2.863367	1.106675	-1.145859
C	-3.215171	-1.725246	-0.875226
C	-3.849256	-1.122059	0.156953
C	3.601913	2.642551	0.130350
C	2.043313	-4.747691	0.154191
C	1.495621	-5.655169	0.953403
H	0.722490	1.625708	1.446556
H	-2.255381	1.849726	2.006588
H	-0.939239	1.793842	3.140890
H	-1.894356	2.128612	-1.737605
H	-2.479482	2.429283	-0.128488
H	-0.015870	3.935454	2.282112
H	-1.294257	4.035856	1.072843
H	-1.688150	4.126589	2.781150
H	-0.593009	-2.566913	0.288669
H	0.847845	-2.533274	1.314060
H	2.274355	-2.142563	-0.697635
H	0.842817	-2.112138	-1.718367
H	-1.675288	-0.855613	-2.266879
H	1.894568	-4.272893	-1.909254
H	0.345742	-4.487222	-1.115463
H	1.624453	3.590724	0.505429
H	2.768740	0.254372	-1.799900
H	-3.348884	-2.743536	-1.202866
H	-4.592578	-1.458321	0.861976
H	4.329180	3.234848	0.662716
H	3.076348	-4.452201	0.323255
H	2.055955	-6.111047	1.760077
H	0.469289	-5.982710	0.829174

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	C15	1.433808
O1	C11	1.320117
O2	C22	1.345578
O2	C14	1.354427
O3	C11	1.203285
O4	C12	1.209413
N5	C8	1.465606
N5	C10	1.463614
N5	C12	1.357294
N6	C19	1.378051
N6	C12	1.414305
N6	C20	1.362681
N7	C20	1.297631
N7	C23	1.371717
C8	C9	1.522521
C8	C11	1.529964
C8	H26	1.092430
C9	H27	1.090658
C9	C13	1.520244
C9	H28	1.091017
C10	H30	1.090263
C10	H29	1.087528
C10	C14	1.490004
C13	H31	1.091581
C13	H33	1.090208
C13	H32	1.090911
C14	C17	1.356669
C15	H35	1.092539
C15	C16	1.512757
C15	H34	1.093283
C16	H37	1.093053
C16	C18	1.529544
C16	H36	1.093957
C17	H38	1.077875
C17	C21	1.426246
C18	H40	1.093821
C18	H39	1.094007
C18	C24	1.495795
C19	H41	1.076609
C19	C23	1.357431
C20	H42	1.078492
C21	C22	1.353252
C21	H43	1.078027
C22	H44	1.078266
C23	H45	1.078493
C24	H46	1.087685
C24	C25	1.327487
C25	H47	1.082830
C25	H48	1.084469

Solvation input


CPCM Dielectric	-0.03397011Eh
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	-1165.02380854	Eh
Nuclear Repulsion	2378.14400683	Eh
Electronic Energy	-3543.16781537	Eh
One Electron Energy	-6312.66885868	Eh
Two Electron Energy	2769.50104331	Eh
Potential Energy	-2325.06335879	Eh
Kinetic Energy	1160.03955025	Eh
Virial Ratio	2.00429663
Dispersion correction	-0.029494233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.38897	-1.58345	-1.19448
y	-9.73298	10.04676	0.31379
z	6.21295	-5.60781	0.60514
μ [Debye]			3.49573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02380854	Eh
Final Single Point Energy	-1165.05330277
CPCM Dielectric	-0.03397011	Eh
Nuclear Repulsion	2378.14400683	Eh
Dispersion correction	-0.029494233	Eh

Report data

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