pefurazoate_CONF1179_gas

Title:	pefurazoate_CONF1179_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211310
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_CONF1179_gas
O	0.312939	-2.354766	1.735149
O	-3.803800	1.879288	-1.034260
O	-0.677585	-1.913831	-0.219155
O	-0.713385	2.900539	-0.502560
N	-0.746600	0.776832	0.312574
N	1.156239	1.621701	-0.746504
N	2.881459	0.645844	-1.711958
C	-0.018176	-0.088885	1.220590
C	-0.325547	0.201255	2.697036
C	-2.196715	0.835956	0.449678
C	-0.191679	-1.547131	0.816423
C	-0.168336	1.848798	-0.302137
C	-0.029666	1.647589	3.065736
C	-2.876145	0.917225	-0.872993
C	0.422372	-3.747702	1.433677
C	1.603230	-4.070434	0.535800
C	-2.769511	0.177203	-2.002691
C	2.948427	-3.527300	1.033203
C	2.158199	2.562393	-0.793647
C	1.652453	0.489625	-1.332473
C	-3.699120	0.736475	-2.927803
C	-4.296529	1.762501	-2.280049
C	3.213042	1.931591	-1.373336
C	3.213783	-2.101896	0.659375
C	3.476087	-1.114931	1.507017
H	1.052106	0.102430	1.096500
H	-1.362992	-0.045583	2.936751
H	0.290654	-0.460273	3.305622
H	-2.511533	1.677222	1.074298
H	-2.509213	-0.075557	0.960971
H	-0.676818	2.355129	2.547294
H	-0.169548	1.805372	4.134640
H	1.003356	1.911126	2.829941
H	-0.507242	-4.116235	0.995249
H	0.550851	-4.222731	2.406671
H	1.410735	-3.729256	-0.484047
H	1.650274	-5.161650	0.481102
H	-2.113692	-0.664197	-2.150018
H	3.740686	-4.137866	0.589083
H	3.035917	-3.659649	2.115713
H	2.022761	3.561330	-0.418294
H	1.047888	-0.392663	-1.474982
H	-3.893094	0.415146	-3.937414
H	-5.055437	2.471019	-2.566798
H	4.194042	2.331318	-1.573275
H	3.225704	-1.880407	-0.404932
H	3.704369	-0.118855	1.149826
H	3.489751	-1.268983	2.579844

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	1.429382
O1	C11	1.323243
O2	C14	1.346149
O2	C22	1.344772
O3	C11	1.201247
O4	C12	1.201419
N5	C10	1.457781
N5	C8	1.450710
N5	C12	1.364320
N6	C12	1.415462
N6	C19	1.375154
N6	C20	1.367912
N7	C23	1.370313
N7	C20	1.295712
C8	C9	1.535757
C8	C11	1.523133
C8	H26	1.094305
C9	C13	1.521633
C9	H27	1.093016
C9	H28	1.089816
C10	C14	1.489191
C10	H29	1.094070
C10	H30	1.090840
C13	H33	1.091872
C13	H31	1.090046
C13	H32	1.089504
C14	C17	1.354703
C15	C16	1.518145
C15	H34	1.091887
C15	H35	1.090356
C16	C18	1.533610
C16	H37	1.093598
C16	H36	1.092495
C17	C21	1.425760
C17	H38	1.076921
C18	C24	1.497310
C18	H39	1.094398
C18	H40	1.094074
C19	C23	1.358913
C19	H41	1.075690
C20	H42	1.078999
C21	C22	1.352484
C21	H43	1.077122
C22	H44	1.077109
C23	H45	1.078016
C24	C25	1.327178
C24	H46	1.087175
C25	H48	1.083917
C25	H47	1.082527

Total SCF energy

	Value	Units
Total Energy	-1164.99608183	Eh
Nuclear Repulsion	2369.08469556	Eh
Electronic Energy	-3534.08077738	Eh
One Electron Energy	-6294.85248552	Eh
Two Electron Energy	2760.77170814	Eh
Potential Energy	-2325.07664284	Eh
Kinetic Energy	1160.08056101	Eh
Virial Ratio	2.00423722
Dispersion correction	-0.030043223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.52587	-10.56133	-0.03546
y	-12.47741	11.29355	-1.18386
z	14.90773	-13.30732	1.60041
μ [Debye]			5.06072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99608183	Eh
Final Single Point Energy	-1165.02612505
Nuclear Repulsion	2369.08469556	Eh
Dispersion correction	-0.030043223	Eh

Report data

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