pefurazoate_CONF907_gas

Title:	pefurazoate_CONF907_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211092
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_CONF907_gas
O	0.780282	-1.667033	1.429801
O	-4.000127	0.575133	0.031027
O	0.240748	-1.824324	-0.736663
O	-0.701596	2.357690	-2.395331
N	-0.697132	0.740761	-0.809283
N	1.239341	1.997372	-1.274091
N	3.057651	3.221311	-1.035172
C	-0.171843	0.243741	0.447743
C	-1.126810	0.447734	1.632937
C	-1.990688	0.253561	-1.290927
C	0.287572	-1.203599	0.290059
C	-0.127184	1.726532	-1.543728
C	-1.442472	1.915938	1.875044
C	-3.178587	1.077528	-0.920564
C	1.322593	-2.992866	1.452297
C	2.737594	-3.042124	0.906108
C	-3.658673	2.271185	-1.349726
C	3.346958	-4.438951	1.056258
C	2.297389	1.115968	-1.198213
C	1.771771	3.251579	-1.191196
C	-4.846297	2.519642	-0.601871
C	-5.000071	1.454971	0.217393
C	3.399721	1.897506	-1.051658
C	3.546723	-4.841171	2.483472
C	2.995353	-5.897269	3.066157
H	0.726823	0.816378	0.689562
H	-2.044727	-0.125795	1.497242
H	-0.641477	0.036276	2.518144
H	-2.126456	-0.762925	-0.923852
H	-1.930357	0.176195	-2.375883
H	-2.078594	2.026621	2.752354
H	-0.530705	2.487813	2.057678
H	-1.962026	2.378096	1.036680
H	0.673007	-3.676696	0.901341
H	1.304306	-3.282474	2.502202
H	3.358094	-2.309711	1.430394
H	2.737566	-2.767178	-0.149949
H	-3.213014	2.896906	-2.103134
H	4.313367	-4.444931	0.544258
H	2.724169	-5.176154	0.541757
H	2.175344	0.052841	-1.314691
H	1.154656	4.134995	-1.239233
H	-5.497391	3.374878	-0.671631
H	-5.746083	1.191607	0.948574
H	4.426261	1.578505	-0.967938
H	4.197387	-4.197172	3.069850
H	3.180513	-6.134628	4.104779
H	2.338089	-6.567887	2.525805

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	1.432634
O1	C11	1.325348
O2	C14	1.353829
O2	C22	1.344892
O3	C11	1.200687
O4	C12	1.205627
N5	C10	1.463773
N5	C8	1.450197
N5	C12	1.354989
N6	C12	1.418961
N6	C19	1.379165
N6	C20	1.365060
N7	C23	1.367386
N7	C20	1.295665
C8	C9	1.535663
C8	C11	1.526669
C8	H26	1.092699
C9	C13	1.521145
C9	H27	1.090835
C9	H28	1.090155
C10	C14	1.492379
C10	H30	1.089383
C10	H29	1.089229
C13	H32	1.091657
C13	H31	1.089300
C13	H33	1.089211
C14	C17	1.356274
C15	C16	1.517556
C15	H34	1.092309
C15	H35	1.089269
C16	C18	1.531338
C16	H36	1.093766
C16	H37	1.091262
C17	C21	1.425296
C17	H38	1.075994
C18	C24	1.496204
C18	H39	1.093676
C18	H40	1.093639
C19	C23	1.359197
C19	H41	1.076430
C20	H42	1.078685
C21	C22	1.352170
C21	H43	1.077134
C22	H44	1.077274
C23	H45	1.078218
C24	C25	1.326225
C24	H46	1.087169
C25	H48	1.083377
C25	H47	1.081369

Total SCF energy

	Value	Units
Total Energy	-1165.00028197	Eh
Nuclear Repulsion	2260.30650769	Eh
Electronic Energy	-3425.30678966	Eh
One Electron Energy	-6076.73432758	Eh
Two Electron Energy	2651.42753792	Eh
Potential Energy	-2325.06864900	Eh
Kinetic Energy	1160.06836703	Eh
Virial Ratio	2.00425140
Dispersion correction	-0.026129092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.96953	-7.50345	-0.53392
y	-17.46293	16.04620	-1.41673
z	16.35251	-14.85618	1.49633
μ [Debye]			5.41063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.00028197	Eh
Final Single Point Energy	-1165.02641106
Nuclear Repulsion	2260.30650769	Eh
Dispersion correction	-0.026129092	Eh

Report data

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