pefurazoate_CONF207_water

Title:	pefurazoate_CONF207_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435392
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_CONF207_water
O	-0.025429	-0.916622	0.672082
O	-3.717310	0.459406	-0.128206
O	-1.766617	-0.591850	2.033913
O	0.378965	0.856187	-2.228152
N	-0.508691	1.629089	-0.276223
N	1.808947	1.324580	-0.543316
N	3.938102	0.816160	-0.289912
C	-0.517750	1.311876	1.157904
C	-1.395689	2.251208	1.973661
C	-1.818463	1.751099	-0.919439
C	-0.872816	-0.165996	1.347569
C	0.507880	1.226612	-1.081377
C	-1.053363	2.212358	3.456422
C	-2.618352	0.494352	-0.923162
C	-0.226740	-2.337551	0.614308
C	0.833568	-2.894142	-0.306521
C	-2.476029	-0.699648	-1.551666
C	2.235131	-2.818081	0.280925
C	2.337095	2.273379	0.308328
C	2.828032	0.480245	-0.873373
C	-3.551414	-1.523163	-1.104787
C	-4.267832	-0.766803	-0.241851
C	3.643976	1.939452	0.445161
C	3.342272	-3.202053	-0.647738
C	3.217605	-3.605404	-1.907876
H	0.500373	1.413022	1.537270
H	-1.236558	3.266583	1.605297
H	-2.453903	2.027153	1.833319
H	-1.662646	2.107616	-1.935147
H	-2.372688	2.538236	-0.409765
H	-0.013792	2.494444	3.630615
H	-1.679865	2.915442	4.004515
H	-1.210134	1.227536	3.894038
H	-1.226663	-2.544246	0.228148
H	-0.151831	-2.762635	1.618033
H	0.781040	-2.363394	-1.262271
H	0.575640	-3.934150	-0.519323
H	-1.694157	-0.966631	-2.243565
H	2.290475	-3.455874	1.170140
H	2.442446	-1.808984	0.651240
H	1.770947	3.105924	0.689538
H	2.692561	-0.358995	-1.537887
H	-3.759538	-2.541192	-1.391157
H	-5.159578	-0.953028	0.334451
H	4.393754	2.452783	1.024969
H	4.339133	-3.136699	-0.221557
H	4.087524	-3.865822	-2.496960
H	2.259022	-3.703590	-2.402141

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	C11	1.318251
O1	C15	1.436281
O2	C14	1.356792
O2	C22	1.348917
O3	C11	1.204699
O4	C12	1.211993
N5	C8	1.468818
N5	C10	1.464280
N5	C12	1.357821
N6	C19	1.380021
N6	C20	1.363955
N6	C12	1.411341
N7	C20	1.298276
N7	C23	1.374273
C8	C9	1.522689
C8	C11	1.531715
C8	H26	1.091203
C9	H27	1.091788
C9	C13	1.522260
C9	H28	1.090740
C10	C14	1.489715
C10	H29	1.087679
C10	H30	1.089274
C13	H33	1.089018
C13	H32	1.089604
C13	H31	1.091157
C14	C17	1.356801
C15	H34	1.091645
C15	H35	1.092599
C15	C16	1.510620
C16	H37	1.092441
C16	C18	1.521597
C16	H36	1.094491
C17	C21	1.426300
C17	H38	1.077649
C18	H39	1.095694
C18	H40	1.094710
C18	C24	1.495196
C19	H41	1.076557
C19	C23	1.355791
C20	H42	1.079006
C21	C22	1.352773
C21	H43	1.077825
C22	H44	1.077968
C23	H45	1.077893
C24	C25	1.328978
C24	H46	1.086109
C25	H47	1.082403
C25	H48	1.082968

Solvation input


CPCM Dielectric	-0.03922603Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1165.01558789	Eh
Nuclear Repulsion	2412.47280296	Eh
Electronic Energy	-3577.48839085	Eh
One Electron Energy	-6381.68479596	Eh
Two Electron Energy	2804.19640511	Eh
Potential Energy	-2325.04470906	Eh
Kinetic Energy	1160.02912118	Eh
Virial Ratio	2.00429857
Dispersion correction	-0.030683736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.46064	-4.67426	-1.21362
y	-7.77317	8.27407	0.50090
z	7.42911	-6.42295	1.00616
μ [Debye]			4.20445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01558789	Eh
Final Single Point Energy	-1165.04627163
CPCM Dielectric	-0.03922603	Eh
Nuclear Repulsion	2412.47280296	Eh
Dispersion correction	-0.030683736	Eh

Report data

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