pefurazoate_CONF663_octanol

Title:	pefurazoate_CONF663_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435441
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_CONF663_octanol
O	0.100422	-1.093334	0.433505
O	-1.452717	-0.112588	-1.948201
O	-1.298993	-1.158538	2.177899
O	2.093439	2.094056	0.841258
N	-0.043777	1.569692	0.275861
N	1.464069	2.465419	-1.297666
N	2.430140	3.677827	-2.861672
C	-0.282962	0.935989	1.566676
C	-1.310429	1.663227	2.430129
C	-1.225105	1.862612	-0.536126
C	-0.586555	-0.549863	1.420907
C	1.199817	2.029342	0.024509
C	-0.947195	3.121425	2.660424
C	-1.970412	0.651220	-0.960955
C	0.014526	-2.511601	0.231909
C	0.960311	-3.269450	1.143406
C	-3.130034	0.103964	-0.521978
C	0.912564	-4.768435	0.843341
C	1.197384	1.839259	-2.497223
C	2.228377	3.558084	-1.585660
C	-3.332304	-1.082699	-1.288592
C	-2.279775	-1.160374	-2.133784
C	1.801596	2.605629	-3.440599
C	1.877412	-5.536400	1.688388
C	1.541903	-6.469308	2.571124
H	0.664598	0.963674	2.111950
H	-2.315344	1.581566	2.009615
H	-1.348941	1.149050	3.390569
H	-0.945749	2.473737	-1.391723
H	-1.908663	2.480855	0.048597
H	-1.671159	3.590319	3.327021
H	0.036791	3.218145	3.122086
H	-0.936183	3.705277	1.738318
H	0.291095	-2.659789	-0.811899
H	-1.015550	-2.850389	0.357286
H	0.696944	-3.101835	2.190159
H	1.978114	-2.895524	1.001750
H	-3.766621	0.495350	0.255639
H	1.154130	-4.928351	-0.213207
H	-0.101352	-5.147923	0.996331
H	0.652194	0.915066	-2.570361
H	2.580241	4.228927	-0.817746
H	-4.151254	-1.779649	-1.216779
H	-2.000952	-1.867675	-2.898509
H	1.824353	2.437855	-4.505924
H	2.927629	-5.286301	1.559488
H	2.289047	-6.986474	3.160007
H	0.509017	-6.753570	2.739461

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	1.435096
O1	C11	1.319947
O2	C14	1.351320
O2	C22	1.347710
O3	C11	1.204612
O4	C12	1.212364
N5	C8	1.457735
N5	C10	1.463100
N5	C12	1.349438
N6	C20	1.364194
N6	C12	1.417088
N6	C19	1.379179
N7	C20	1.297403
N7	C23	1.371070
C8	C9	1.526471
C8	C11	1.523540
C8	H26	1.093600
C9	H28	1.090095
C9	C13	1.520301
C9	H27	1.092408
C10	C14	1.484396
C10	H29	1.087915
C10	H30	1.091502
C13	H32	1.091199
C13	H33	1.091460
C13	H31	1.090109
C14	C17	1.355328
C15	H35	1.091583
C15	C16	1.516467
C15	H34	1.089947
C16	H37	1.093531
C16	C18	1.529469
C16	H36	1.092314
C17	C21	1.427158
C17	H38	1.078478
C18	H39	1.095546
C18	C24	1.494927
C18	H40	1.093363
C19	C23	1.357333
C19	H41	1.075506
C20	H42	1.078671
C21	C22	1.352110
C21	H43	1.077764
C22	H44	1.078342
C23	H45	1.078695
C24	H46	1.087254
C24	C25	1.327444
C25	H47	1.082806
C25	H48	1.084433

Solvation input


CPCM Dielectric	-0.03636736Eh
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	-1165.02648987	Eh
Nuclear Repulsion	2313.62205821	Eh
Electronic Energy	-3478.64854809	Eh
One Electron Energy	-6183.26848559	Eh
Two Electron Energy	2704.61993750	Eh
Potential Energy	-2325.06511223	Eh
Kinetic Energy	1160.03862235	Eh
Virial Ratio	2.00429974
Dispersion correction	-0.026965659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.28839	2.12209	-2.16630
y	-16.09949	14.99110	-1.10839
z	12.56943	-12.81896	-0.24953
μ [Debye]			6.21761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02648987	Eh
Final Single Point Energy	-1165.05345553
CPCM Dielectric	-0.03636736	Eh
Nuclear Repulsion	2313.62205821	Eh
Dispersion correction	-0.026965659	Eh

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