pefurazoate_CONF487_gas

Title:	pefurazoate_CONF487_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435550
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_CONF487_gas
O	0.265459	-2.252158	1.276251
O	-4.258253	0.850205	-0.153615
O	-0.378784	-2.132525	-0.866493
O	-0.426089	2.359506	-1.957366
N	-0.882400	0.561967	-0.649888
N	1.295248	1.422807	-0.796781
N	3.337707	0.621465	-0.579723
C	-0.571687	-0.185320	0.555561
C	-1.648672	-0.069394	1.643691
C	-2.176338	0.376004	-1.308090
C	-0.238140	-1.634637	0.216926
C	-0.070652	1.507190	-1.184126
C	-1.811746	1.354270	2.153863
C	-3.251513	1.334209	-0.917977
C	0.852354	-3.548417	1.093759
C	2.267112	-3.447963	0.553387
C	-3.470630	2.646579	-1.179744
C	3.224580	-2.668441	1.457939
C	2.091433	2.479707	-0.425360
C	2.112828	0.332011	-0.890316
C	-4.687487	2.989894	-0.521561
C	-5.116670	1.858463	0.081573
C	3.336801	1.955231	-0.273886
C	4.571811	-2.505208	0.827459
C	5.659125	-3.173323	1.188236
H	0.335296	0.240338	0.990236
H	-2.602177	-0.463940	1.290187
H	-1.345042	-0.712343	2.470794
H	-2.506388	-0.644020	-1.116725
H	-2.009458	0.440444	-2.382947
H	-2.108616	2.050040	1.370269
H	-2.574652	1.393704	2.930227
H	-0.881300	1.721853	2.590315
H	0.226268	-4.158791	0.441177
H	0.848701	-3.995040	2.088389
H	2.251563	-3.017247	-0.451155
H	2.643624	-4.466956	0.428356
H	-2.836508	3.287450	-1.767141
H	3.316207	-3.184031	2.418407
H	2.813715	-1.677386	1.668128
H	1.700154	3.474080	-0.300243
H	1.758147	-0.623695	-1.243268
H	-5.175984	3.949721	-0.507632
H	-5.983374	1.627007	0.678010
H	4.235824	2.463818	0.033865
H	4.627951	-1.782824	0.018307
H	6.606710	-3.026510	0.688160
H	5.646970	-3.890563	2.000728

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	1.434586
O1	C11	1.325562
O2	C14	1.353527
O2	C22	1.344908
O3	C11	1.200612
O4	C12	1.204441
N5	C10	1.463587
N5	C8	1.451926
N5	C12	1.355652
N6	C19	1.374373
N6	C20	1.366390
N6	C12	1.422266
N7	C20	1.296372
N7	C23	1.368382
C8	C11	1.525269
C8	C9	1.535370
C8	H26	1.092129
C9	C13	1.521081
C9	H28	1.090722
C9	H27	1.090781
C10	H30	1.089642
C10	C14	1.492095
C10	H29	1.089037
C13	H32	1.089184
C13	H31	1.089150
C13	H33	1.091484
C14	C17	1.356042
C15	H34	1.091056
C15	H35	1.090309
C15	C16	1.517772
C16	H37	1.093499
C16	H36	1.093098
C16	C18	1.530560
C17	H38	1.076040
C17	C21	1.425416
C18	H39	1.093950
C18	C24	1.496389
C18	H40	1.093243
C19	H41	1.075886
C19	C23	1.359765
C20	H42	1.078771
C21	H43	1.077075
C21	C22	1.352074
C22	H44	1.077258
C23	H45	1.077782
C24	C25	1.326194
C24	H46	1.086148
C25	H48	1.083847
C25	H47	1.081456

Total SCF energy

	Value	Units
Total Energy	-1164.99986244	Eh
Nuclear Repulsion	2313.56819101	Eh
Electronic Energy	-3478.56805345	Eh
One Electron Energy	-6183.43818759	Eh
Two Electron Energy	2704.87013414	Eh
Potential Energy	-2325.06806094	Eh
Kinetic Energy	1160.06819850	Eh
Virial Ratio	2.00425118
Dispersion correction	-0.028166055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.52478	-9.53654	-1.01176
y	-10.43291	10.13987	-0.29304
z	13.68090	-12.31172	1.36918
μ [Debye]			4.39091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99986244	Eh
Final Single Point Energy	-1165.02802849
Nuclear Repulsion	2313.56819101	Eh
Dispersion correction	-0.028166055	Eh

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