pefurazoate_CONF234_gas

Title:	pefurazoate_CONF234_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211251
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_CONF234_gas
O	0.071115	-1.038032	0.215280
O	-3.620017	0.284397	0.110690
O	-1.421545	-1.046802	1.885493
O	0.160484	1.324817	-2.252535
N	-0.524790	1.652470	-0.101888
N	1.756067	1.547114	-0.663453
N	3.921866	1.136195	-0.722683
C	-0.366956	1.035536	1.217646
C	-1.170103	1.732985	2.307511
C	-1.893466	1.842442	-0.580810
C	-0.668779	-0.466015	1.157117
C	0.410771	1.477185	-1.084299
C	-0.814472	3.204626	2.453621
C	-2.667956	0.588426	-0.799167
C	-0.119147	-2.432549	-0.046971
C	1.022998	-2.904075	-0.919044
C	-2.620912	-0.376311	-1.751778
C	2.410983	-2.799164	-0.276829
C	2.335216	2.357542	0.290848
C	2.773922	0.849278	-1.248609
C	-3.606789	-1.340337	-1.391701
C	-4.174840	-0.882684	-0.251586
C	3.664409	2.084107	0.230532
C	2.526223	-3.556594	1.008855
C	3.209386	-4.682726	1.164745
H	0.686869	1.110423	1.496333
H	-2.241532	1.603916	2.149348
H	-0.958558	1.215138	3.243929
H	-1.841085	2.408783	-1.508222
H	-2.420472	2.472376	0.136302
H	-1.002260	3.773145	1.541969
H	-1.400153	3.662158	3.250007
H	0.237647	3.336445	2.712652
H	-1.078583	-2.564693	-0.552445
H	-0.162559	-2.989356	0.890907
H	1.012352	-2.350176	-1.862136
H	0.825087	-3.949038	-1.171719
H	-1.958514	-0.390670	-2.600946
H	2.660820	-1.748841	-0.105174
H	3.149821	-3.174403	-0.988213
H	1.769590	3.067893	0.868232
H	2.593019	0.143133	-2.043297
H	-3.861304	-2.246688	-1.915400
H	-4.953385	-1.265789	0.386306
H	4.454976	2.526130	0.815448
H	2.004464	-3.144415	1.867957
H	3.254311	-5.193216	2.117120
H	3.759718	-5.133321	0.347379

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	1.431661
O1	C11	1.327292
O2	C14	1.351552
O2	C22	1.342069
O3	C11	1.197707
O4	C12	1.204423
N5	C8	1.465158
N5	C10	1.462440
N5	C12	1.367893
N6	C12	1.411320
N6	C19	1.379456
N6	C20	1.365801
N7	C23	1.368737
N7	C20	1.294873
C8	C11	1.532781
C8	C9	1.522920
C8	H26	1.092621
C9	C13	1.521035
C9	H28	1.090777
C9	H27	1.090704
C10	C14	1.489990
C10	H30	1.090322
C10	H29	1.087924
C13	H33	1.091525
C13	H31	1.090682
C13	H32	1.089306
C14	C17	1.356613
C15	C16	1.512397
C15	H34	1.092467
C15	H35	1.091574
C16	C18	1.532954
C16	H36	1.093773
C16	H37	1.093143
C17	C21	1.425116
C17	H38	1.077062
C18	C24	1.496651
C18	H39	1.093189
C18	H40	1.092132
C19	C23	1.358366
C19	H41	1.076059
C20	H42	1.078376
C21	C22	1.353510
C21	H43	1.077270
C22	H44	1.076944
C23	H45	1.078196
C24	C25	1.326343
C24	H46	1.086361
C25	H48	1.083507
C25	H47	1.081497

Total SCF energy

	Value	Units
Total Energy	-1164.99671595	Eh
Nuclear Repulsion	2396.99223487	Eh
Electronic Energy	-3561.98895082	Eh
One Electron Energy	-6350.24985057	Eh
Two Electron Energy	2788.26089975	Eh
Potential Energy	-2325.08244132	Eh
Kinetic Energy	1160.08572537	Eh
Virial Ratio	2.00423330
Dispersion correction	-0.029999345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.03186	-4.99044	-0.95858
y	-7.82648	7.94713	0.12065
z	8.16622	-7.60721	0.55901
μ [Debye]			2.83718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99671595	Eh
Final Single Point Energy	-1165.0267153
Nuclear Repulsion	2396.99223487	Eh
Dispersion correction	-0.029999345	Eh

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