pefurazoate_CONF825_octanol

Title:	pefurazoate_CONF825_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210982
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF825_octanol
O	1.070676	-2.529859	-0.678275
O	-2.748290	2.344456	-0.195128
O	1.344782	-1.158467	1.071113
O	1.784903	0.584626	-1.385243
N	-0.156100	0.744558	-0.243273
N	1.179508	2.644616	-0.661118
N	0.889659	4.822495	-0.809619
C	-0.393344	-0.671943	-0.505487
C	-0.799892	-0.980054	-1.945899
C	-0.846023	1.312258	0.916949
C	0.789868	-1.467339	0.046191
C	0.967954	1.252703	-0.787625
C	-2.010349	-0.178667	-2.399648
C	-2.308593	1.442809	0.709870
C	2.148538	-3.406307	-0.303714
C	1.611549	-4.759731	0.109924
C	-3.364591	0.797332	1.261484
C	0.760757	-4.775391	1.382968
C	2.427702	3.214353	-0.539300
C	0.293345	3.670933	-0.835718
C	-4.534287	1.341014	0.648380
C	-4.094608	2.271199	-0.228481
C	2.220314	4.552632	-0.613065
C	1.509049	-4.351018	2.607954
C	1.850824	-5.164769	3.600057
H	-1.244110	-0.953173	0.125259
H	0.031830	-0.822068	-2.632416
H	-1.045323	-2.041870	-1.995228
H	-0.396786	2.267754	1.183474
H	-0.683505	0.656176	1.774385
H	-1.798885	0.887437	-2.473384
H	-2.327262	-0.512313	-3.388345
H	-2.859366	-0.309183	-1.725199
H	2.761471	-2.952019	0.474007
H	2.766264	-3.507249	-1.196366
H	2.476649	-5.414375	0.245812
H	1.032703	-5.183395	-0.714907
H	-3.316839	0.025826	2.013716
H	0.377714	-5.788945	1.522520
H	-0.117840	-4.136191	1.246423
H	3.318476	2.628620	-0.390926
H	-0.758914	3.510889	-1.004624
H	-5.560892	1.072548	0.837461
H	-4.598563	2.936258	-0.911299
H	2.954866	5.338421	-0.535100
H	1.789348	-3.303756	2.672476
H	2.402211	-4.806841	4.460593
H	1.594465	-6.218577	3.593271

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	1.438834
O1	C11	1.316303
O2	C14	1.351045
O2	C22	1.348722
O3	C11	1.205735
O4	C12	1.212798
N5	C10	1.464374
N5	C8	1.459971
N5	C12	1.348343
N6	C12	1.413570
N6	C19	1.377472
N6	C20	1.367149
N7	C23	1.371897
N7	C20	1.297061
C8	C11	1.528723
C8	C9	1.528071
C8	H26	1.095780
C9	C13	1.520959
C9	H28	1.090928
C9	H27	1.089966
C10	C14	1.482915
C10	H30	1.091811
C10	H29	1.088955
C13	H33	1.092129
C13	H32	1.090539
C13	H31	1.089372
C14	C17	1.355009
C15	C16	1.513674
C15	H35	1.090230
C15	H34	1.089456
C16	C18	1.531252
C16	H36	1.093354
C16	H37	1.093115
C17	C21	1.428172
C17	H38	1.078589
C18	C24	1.496871
C18	H40	1.095059
C18	H39	1.092469
C19	C23	1.356260
C19	H41	1.076372
C20	H42	1.077679
C21	C22	1.351831
C21	H43	1.077842
C22	H44	1.078200
C23	H45	1.078476
C24	C25	1.327881
C24	H46	1.086043
C25	H48	1.084563
C25	H47	1.082895

Solvation input


CPCM Dielectric	-0.03358603Eh
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	-1165.02609576	Eh
Nuclear Repulsion	2287.09287281	Eh
Electronic Energy	-3452.11896857	Eh
One Electron Energy	-6130.97436024	Eh
Two Electron Energy	2678.85539166	Eh
Potential Energy	-2325.05963457	Eh
Kinetic Energy	1160.03353881	Eh
Virial Ratio	2.00430380
Dispersion correction	-0.026413651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.06616	1.36759	-1.69857
y	-25.27003	23.17511	-2.09492
z	3.10009	-2.74810	0.35199
μ [Debye]			6.91338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02609576	Eh
Final Single Point Energy	-1165.05250941
CPCM Dielectric	-0.03358603	Eh
Nuclear Repulsion	2287.09287281	Eh
Dispersion correction	-0.026413651	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License