pefurazoate_CONF8_water

Title:	pefurazoate_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435346
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_CONF8_water
O	-0.173812	-1.120713	-0.367939
O	-2.582093	0.149580	-1.776587
O	-1.041662	-1.591765	1.645294
O	0.023785	1.788112	-2.161070
N	-0.461051	1.519315	0.047767
N	1.745185	1.371963	-0.754850
N	3.807218	0.693341	-1.132086
C	-0.214296	0.633094	1.184560
C	-0.860421	1.106529	2.479450
C	-1.858789	1.875496	-0.203928
C	-0.559365	-0.819208	0.856803
C	0.367910	1.559591	-1.022652
C	-0.439367	2.512509	2.873249
C	-2.720632	0.719278	-0.554827
C	-0.245197	-2.474823	-0.841987
C	1.124482	-3.118055	-0.868920
C	-3.651950	0.043539	0.161264
C	1.802325	-3.294877	0.491549
C	2.513546	1.872390	0.274633
C	2.583532	0.673902	-1.569888
C	-4.113735	-1.018035	-0.673043
C	-3.426212	-0.903225	-1.831842
C	3.775131	1.444430	0.017213
C	2.400846	-2.042416	1.050955
C	2.241586	-1.593333	2.291172
H	0.861405	0.602583	1.371682
H	-1.948504	1.031103	2.434203
H	-0.548066	0.412041	3.260027
H	-1.886450	2.644796	-0.973603
H	-2.262397	2.336419	0.696015
H	-0.862138	2.772356	3.843124
H	0.645377	2.594722	2.960523
H	-0.773359	3.268859	2.162466
H	-0.647845	-2.410774	-1.852159
H	-0.942615	-3.054132	-0.237222
H	1.782585	-2.560593	-1.542088
H	0.985078	-4.099657	-1.327944
H	-3.968319	0.269081	1.167263
H	2.614732	-4.016026	0.355678
H	1.110826	-3.744650	1.208940
H	2.120565	2.514748	1.044189
H	2.236160	0.168414	-2.456675
H	-4.856164	-1.762788	-0.437634
H	-3.435716	-1.467671	-2.750339
H	4.664867	1.645671	0.591506
H	3.045535	-1.487261	0.374437
H	2.744286	-0.696903	2.632931
H	1.614573	-2.105096	3.012035

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	1.318920
O1	C15	1.436465
O2	C22	1.350551
O2	C14	1.355155
O3	C11	1.204646
O4	C12	1.211049
N5	C8	1.462386
N5	C10	1.464202
N5	C12	1.354472
N6	C20	1.361764
N6	C12	1.415559
N6	C19	1.378637
N7	C23	1.373336
N7	C20	1.299791
C8	C9	1.522616
C8	C11	1.528293
C8	H26	1.092281
C9	H28	1.090495
C9	C13	1.519587
C9	H27	1.091632
C10	H29	1.088571
C10	H30	1.088690
C10	C14	1.484164
C13	H33	1.090334
C13	H31	1.089456
C13	H32	1.091350
C14	C17	1.355272
C15	H34	1.089346
C15	H35	1.089831
C15	C16	1.513438
C16	C18	1.530233
C16	H36	1.094083
C16	H37	1.092556
C17	H38	1.078421
C17	C21	1.426973
C18	H40	1.093214
C18	C24	1.496603
C18	H39	1.094770
C19	C23	1.356839
C19	H41	1.076696
C20	H42	1.078228
C21	H43	1.077625
C21	C22	1.352289
C22	H44	1.078112
C23	H45	1.077933
C24	C25	1.328600
C24	H46	1.086967
C25	H47	1.083094
C25	H48	1.083831

Solvation input


CPCM Dielectric	-0.04193455Eh
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	-1165.01562028	Eh
Nuclear Repulsion	2471.84805198	Eh
Electronic Energy	-3636.86367226	Eh
One Electron Energy	-6500.85917245	Eh
Two Electron Energy	2863.99550019	Eh
Potential Energy	-2325.06849675	Eh
Kinetic Energy	1160.05287646	Eh
Virial Ratio	2.00427803
Dispersion correction	-0.033626027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.25837	-3.62126	-1.36289
y	-6.48803	6.35116	-0.13687
z	14.73114	-13.35602	1.37513
μ [Debye]			4.93343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01562028	Eh
Final Single Point Energy	-1165.04924631
CPCM Dielectric	-0.04193455	Eh
Nuclear Repulsion	2471.84805198	Eh
Dispersion correction	-0.033626027	Eh

Report data

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