pefurazoate_CONF86_water

Title:	pefurazoate_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435342
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_CONF86_water
O	0.098174	-0.937272	0.820179
O	-3.574330	0.257351	-0.012304
O	-1.608637	-0.687517	2.239850
O	0.567815	0.952424	-2.061363
N	-0.465028	1.587069	-0.132709
N	1.873456	1.372265	-0.263437
N	3.950483	0.816311	0.216047
C	-0.520695	1.271810	1.298347
C	-1.493484	2.146131	2.076166
C	-1.751922	1.644989	-0.830736
C	-0.775314	-0.223374	1.503473
C	0.611051	1.270105	-0.891956
C	-1.178192	3.628256	1.956649
C	-2.495954	0.354576	-0.830639
C	0.068774	-2.369902	0.935757
C	1.210725	-2.919648	0.112681
C	-2.305467	-0.826939	-1.468835
C	1.019560	-2.749756	-1.386998
C	2.343140	2.335658	0.603781
C	2.892921	0.490501	-0.463314
C	-3.323888	-1.709437	-1.002570
C	-4.060879	-0.995786	-0.120430
C	3.621129	1.973646	0.878571
C	2.181866	-3.159975	-2.234052
C	3.357374	-3.610591	-1.808836
H	0.465317	1.447328	1.732293
H	-2.527924	1.952201	1.791067
H	-1.412683	1.850700	3.122859
H	-1.570201	1.977346	-1.849630
H	-2.358745	2.421694	-0.366603
H	-1.853055	4.206647	2.586784
H	-0.160459	3.848169	2.283430
H	-1.288906	4.001794	0.938238
H	-0.895725	-2.745684	0.585730
H	0.184568	-2.648496	1.984514
H	1.300333	-3.981696	0.353113
H	2.142319	-2.452772	0.446209
H	-1.530511	-1.044959	-2.184953
H	0.781848	-1.710238	-1.632603
H	0.137985	-3.316262	-1.707089
H	1.763184	3.193233	0.899745
H	2.798706	-0.369512	-1.107954
H	-3.485414	-2.735225	-1.291060
H	-4.929078	-1.231073	0.473585
H	4.326120	2.488649	1.510576
H	2.023016	-3.060052	-3.303773
H	4.138146	-3.872583	-2.511257
H	3.595224	-3.740328	-0.760260

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	1.318910
O1	C15	1.437585
O2	C14	1.357210
O2	C22	1.348619
O3	C11	1.205034
O4	C12	1.212561
N5	C8	1.466427
N5	C10	1.465160
N5	C12	1.354573
N6	C20	1.362633
N6	C12	1.413909
N6	C19	1.378694
N7	C23	1.373622
N7	C20	1.298507
C8	C9	1.521761
C8	C11	1.530517
C8	H26	1.091483
C9	H27	1.090393
C9	H28	1.090584
C9	C13	1.519996
C10	H29	1.087027
C10	H30	1.089461
C10	C14	1.489547
C13	H32	1.091296
C13	H31	1.089517
C13	H33	1.090389
C14	C17	1.356303
C15	H34	1.092698
C15	H35	1.091290
C15	C16	1.511200
C16	C18	1.521330
C16	H36	1.092604
C16	H37	1.094112
C17	H38	1.077457
C17	C21	1.425969
C18	H39	1.094270
C18	C24	1.495572
C18	H40	1.095701
C19	C23	1.356399
C19	H41	1.076744
C20	H42	1.078916
C21	C22	1.353006
C21	H43	1.077756
C22	H44	1.077953
C23	H45	1.077808
C24	C25	1.328790
C24	H46	1.086058
C25	H47	1.082423
C25	H48	1.083012

Solvation input


CPCM Dielectric	-0.03998539Eh
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	-1165.01582716	Eh
Nuclear Repulsion	2424.35550825	Eh
Electronic Energy	-3589.37133541	Eh
One Electron Energy	-6405.25186695	Eh
Two Electron Energy	2815.88053154	Eh
Potential Energy	-2325.04183303	Eh
Kinetic Energy	1160.02600587	Eh
Virial Ratio	2.00430147
Dispersion correction	-0.031627316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.67724	-3.15553	-1.47829
y	-5.11783	5.60540	0.48757
z	2.18594	-1.44946	0.73648
μ [Debye]			4.37711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01582716	Eh
Final Single Point Energy	-1165.04745448
CPCM Dielectric	-0.03998539	Eh
Nuclear Repulsion	2424.35550825	Eh
Dispersion correction	-0.031627316	Eh

Report data

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