pefurazoate_CONF10_octanol

Title:	pefurazoate_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211080
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_CONF10_octanol
O	0.105152	-1.027841	0.854866
O	-3.498099	0.214057	0.039801
O	-1.586286	-0.778806	2.292877
O	0.677804	0.886607	-1.956127
N	-0.405296	1.515203	-0.051458
N	1.936152	1.350067	-0.132123
N	4.037298	0.909198	0.351647
C	-0.485965	1.182620	1.373308
C	-1.466177	2.054004	2.146254
C	-1.674012	1.596017	-0.779330
C	-0.755369	-0.313968	1.557459
C	0.691262	1.214268	-0.791153
C	-1.127053	3.533179	2.070815
C	-2.447755	0.323596	-0.808121
C	0.051270	-2.460351	0.950977
C	1.159091	-3.021920	0.089913
C	-2.309268	-0.830407	-1.507465
C	0.939900	-2.810317	-1.409018
C	2.363332	2.359691	0.703290
C	2.997203	0.514475	-0.316467
C	-3.334881	-1.707668	-1.047571
C	-4.020899	-1.016918	-0.107325
C	3.658900	2.066064	0.983277
C	2.127425	-3.220598	-2.219131
C	2.771179	-2.423724	-3.064720
H	0.496098	1.345838	1.822192
H	-2.494544	1.881000	1.828766
H	-1.422022	1.734133	3.187597
H	-1.460280	1.924191	-1.793208
H	-2.276809	2.383988	-0.329152
H	-0.128705	3.734655	2.462443
H	-1.171457	3.926826	1.054661
H	-1.830199	4.110682	2.670347
H	-0.928138	-2.813597	0.620657
H	0.186322	-2.757067	1.992578
H	1.225764	-4.091790	0.303292
H	2.113749	-2.589940	0.403955
H	-1.563483	-1.032159	-2.258817
H	0.705902	-1.765698	-1.619926
H	0.065970	-3.394463	-1.717880
H	1.740387	3.194025	0.977435
H	2.935542	-0.369846	-0.932481
H	-3.534365	-2.714646	-1.376999
H	-4.873944	-1.258160	0.506743
H	4.342569	2.629147	1.598971
H	2.476768	-4.241641	-2.084466
H	3.632288	-2.766395	-3.624777
H	2.456152	-1.399836	-3.237836

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	1.436741
O1	C11	1.320510
O2	C14	1.354324
O2	C22	1.345461
O3	C11	1.203053
O4	C12	1.210251
N5	C8	1.465291
N5	C10	1.464913
N5	C12	1.356521
N6	C12	1.415102
N6	C19	1.378310
N6	C20	1.363094
N7	C23	1.371306
N7	C20	1.297683
C8	C11	1.531753
C8	C9	1.522357
C8	H26	1.092055
C9	C13	1.519426
C9	H28	1.090258
C9	H27	1.090077
C10	C14	1.489484
C10	H30	1.089460
C10	H29	1.086889
C13	H31	1.091175
C13	H32	1.090641
C13	H33	1.089662
C14	C17	1.356460
C15	C16	1.511310
C15	H34	1.092307
C15	H35	1.091427
C16	C18	1.529580
C16	H37	1.093893
C16	H36	1.092977
C17	C21	1.425823
C17	H38	1.077696
C18	C24	1.494935
C18	H40	1.095617
C18	H39	1.091085
C19	C23	1.357610
C19	H41	1.076721
C20	H42	1.079490
C21	C22	1.353447
C21	H43	1.078110
C22	H44	1.078408
C23	H45	1.078677
C24	C25	1.328325
C24	H46	1.087522
C25	H48	1.085153
C25	H47	1.082865

Solvation input


CPCM Dielectric	-0.03273826Eh
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	-1165.02362423	Eh
Nuclear Repulsion	2425.38114829	Eh
Electronic Energy	-3590.40477252	Eh
One Electron Energy	-6407.28474070	Eh
Two Electron Energy	2816.87996818	Eh
Potential Energy	-2325.06097610	Eh
Kinetic Energy	1160.03735187	Eh
Virial Ratio	2.00429837
Dispersion correction	-0.031772192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.64768	-2.11306	-1.46538
y	-4.15501	4.41423	0.25922
z	0.67152	0.06348	0.73500
μ [Debye]			4.21875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02362423	Eh
Final Single Point Energy	-1165.05539642
CPCM Dielectric	-0.03273826	Eh
Nuclear Repulsion	2425.38114829	Eh
Dispersion correction	-0.031772192	Eh

Report data

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