pefurazoate_CONF616_gas

Title:	pefurazoate_CONF616_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211145
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_CONF616_gas
O	0.090709	-0.867509	0.770118
O	-1.939387	-0.725007	-1.616221
O	-0.991431	-0.381628	2.663966
O	0.159029	3.022611	-1.912133
N	-0.439946	1.635226	-0.207996
N	1.799314	2.301832	-0.528219
N	3.782079	1.511515	0.032180
C	-0.297873	1.421853	1.227061
C	-1.185127	2.347033	2.064349
C	-1.793191	1.536259	-0.753375
C	-0.473086	-0.040153	1.638582
C	0.449760	2.362713	-0.947249
C	-0.974103	3.815314	1.726781
C	-2.357111	0.165325	-0.693343
C	0.019708	-2.269928	1.046960
C	0.699978	-3.000533	-0.089924
C	-3.275553	-0.412038	0.119290
C	0.568155	-4.515216	0.068803
C	2.692190	3.340991	-0.672444
C	2.530501	1.217146	-0.114481
C	-3.425806	-1.755229	-0.335247
C	-2.588588	-1.880051	-1.390601
C	3.895641	2.834946	-0.302162
C	1.182899	-5.253664	-1.076679
C	2.194521	-6.104877	-0.980532
H	0.733141	1.666629	1.496285
H	-2.239010	2.077498	1.967303
H	-0.940468	2.172302	3.112070
H	-1.761719	1.881353	-1.785071
H	-2.470595	2.212703	-0.226562
H	0.076176	4.099225	1.817593
H	-1.294657	4.066088	0.714723
H	-1.540455	4.448086	2.409087
H	-1.027781	-2.568395	1.133157
H	0.507385	-2.485759	2.001650
H	1.757934	-2.729765	-0.135040
H	0.255477	-2.688719	-1.038669
H	-3.783074	0.056435	0.946496
H	-0.494566	-4.774395	0.137011
H	1.026633	-4.838746	1.007232
H	2.386274	4.313566	-1.014841
H	2.086906	0.244497	0.023955
H	-4.073311	-2.515832	0.067273
H	-2.370614	-2.696150	-2.059735
H	4.843124	3.347257	-0.259624
H	0.759417	-5.048428	-2.056371
H	2.605753	-6.598467	-1.850290
H	2.657129	-6.335444	-0.028547

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	1.431245
O1	C11	1.325373
O2	C14	1.348662
O2	C22	1.344058
O3	C11	1.198624
O4	C12	1.204571
N5	C10	1.462363
N5	C8	1.457773
N5	C12	1.366495
N6	C12	1.414422
N6	C19	1.377636
N6	C20	1.371990
N7	C23	1.369726
N7	C20	1.294067
C8	C9	1.531087
C8	C11	1.528892
C8	H26	1.093337
C9	C13	1.521293
C9	H27	1.092125
C9	H28	1.090004
C10	C14	1.483600
C10	H30	1.092696
C10	H29	1.088337
C13	H31	1.091759
C13	H32	1.090827
C13	H33	1.089356
C14	C17	1.355454
C15	C16	1.512963
C15	H35	1.093547
C15	H34	1.092587
C16	C18	1.528671
C16	H37	1.093127
C16	H36	1.092987
C17	C21	1.425953
C17	H38	1.077643
C18	C24	1.495107
C18	H39	1.095994
C18	H40	1.093400
C19	C23	1.357013
C19	H41	1.075510
C20	H42	1.077955
C21	C22	1.352881
C21	H43	1.076941
C22	H44	1.077623
C23	H45	1.077959
C24	C25	1.325589
C24	H46	1.086856
C25	H48	1.083256
C25	H47	1.081306

Total SCF energy

	Value	Units
Total Energy	-1164.99807786	Eh
Nuclear Repulsion	2337.38075612	Eh
Electronic Energy	-3502.37883398	Eh
One Electron Energy	-6230.61731396	Eh
Two Electron Energy	2728.23847998	Eh
Potential Energy	-2325.07534951	Eh
Kinetic Energy	1160.07727165	Eh
Virial Ratio	2.00424179
Dispersion correction	-0.028198100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.24107	1.03492	-1.20615
y	-12.23697	11.80406	-0.43291
z	5.88566	-5.50932	0.37634
μ [Debye]			3.39484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99807786	Eh
Final Single Point Energy	-1165.02627596
Nuclear Repulsion	2337.38075612	Eh
Dispersion correction	-0.028198100	Eh

Report data

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