pefurazoate_CONF55_water

Title:	pefurazoate_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210890
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_CONF55_water
O	0.070465	-1.097819	0.109519
O	-3.653465	0.340304	0.165030
O	-1.428994	-1.153036	1.766097
O	0.161661	1.374734	-2.273032
N	-0.495113	1.600801	-0.101786
N	1.775600	1.474657	-0.695035
N	3.924573	1.000267	-0.803779
C	-0.328535	0.938307	1.197118
C	-1.103311	1.604039	2.324556
C	-1.872611	1.836915	-0.538166
C	-0.655977	-0.550920	1.063720
C	0.420833	1.455101	-1.092069
C	-0.729180	3.063418	2.524212
C	-2.676270	0.599136	-0.740302
C	-0.120256	-2.489261	-0.195122
C	0.965151	-2.904420	-1.158509
C	-2.637234	-0.396151	-1.661188
C	2.377190	-2.821771	-0.573262
C	2.388962	2.218873	0.291437
C	2.757203	0.767284	-1.322749
C	-3.648449	-1.331122	-1.290066
C	-4.228356	-0.831739	-0.174519
C	3.706489	1.912019	0.200740
C	2.554370	-3.707994	0.616816
C	2.815530	-3.281807	1.847200
H	0.726410	0.977751	1.474933
H	-2.180468	1.502302	2.185955
H	-0.867616	1.051668	3.235089
H	-1.839219	2.419724	-1.455414
H	-2.359543	2.472932	0.199881
H	-0.964458	3.682207	1.657627
H	-1.274330	3.475694	3.372611
H	0.334723	3.177990	2.737442
H	-1.108807	-2.622282	-0.639023
H	-0.076715	-3.078014	0.723241
H	0.904771	-2.302034	-2.068548
H	0.749861	-3.933280	-1.458011
H	-1.962796	-0.461651	-2.499355
H	2.617438	-1.790874	-0.305568
H	3.085431	-3.113266	-1.353810
H	1.860584	2.917807	0.916788
H	2.550386	0.100069	-2.144396
H	-3.907483	-2.250084	-1.790036
H	-5.032538	-1.176545	0.455104
H	4.512991	2.303873	0.799134
H	2.436375	-4.774493	0.441745
H	2.924864	-3.969817	2.675738
H	2.933778	-2.227848	2.072925

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	1.437112
O1	C11	1.318073
O2	C14	1.357030
O2	C22	1.348880
O3	C11	1.205584
O4	C12	1.211735
N5	C8	1.467582
N5	C10	1.464130
N5	C12	1.356778
N6	C12	1.411882
N6	C19	1.379564
N6	C20	1.363065
N7	C23	1.374013
N7	C20	1.298601
C8	C11	1.530624
C8	C9	1.521379
C8	H26	1.091625
C9	C13	1.519745
C9	H27	1.090792
C9	H28	1.090750
C10	C14	1.489572
C10	H30	1.089190
C10	H29	1.087256
C13	H33	1.091093
C13	H31	1.090516
C13	H32	1.089468
C14	C17	1.356522
C15	C16	1.509497
C15	H34	1.091776
C15	H35	1.091749
C16	C18	1.530751
C16	H36	1.093017
C16	H37	1.092979
C17	C21	1.426344
C17	H38	1.077813
C18	C24	1.494346
C18	H40	1.093540
C18	H39	1.091846
C19	C23	1.355825
C19	H41	1.076455
C20	H42	1.078449
C21	C22	1.352820
C21	H43	1.077757
C22	H44	1.077973
C23	H45	1.077994
C24	C25	1.328038
C24	H46	1.087195
C25	H48	1.084326
C25	H47	1.082491

Solvation input


CPCM Dielectric	-0.04017311Eh
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	-1165.01586795	Eh
Nuclear Repulsion	2416.99268702	Eh
Electronic Energy	-3582.00855497	Eh
One Electron Energy	-6390.68451131	Eh
Two Electron Energy	2808.67595635	Eh
Potential Energy	-2325.05587101	Eh
Kinetic Energy	1160.04000306	Eh
Virial Ratio	2.00428939
Dispersion correction	-0.030837210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.81765	-4.93737	-1.11972
y	-6.74102	6.90124	0.16022
z	8.71217	-7.94142	0.77075
μ [Debye]			3.47910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01586795	Eh
Final Single Point Energy	-1165.04670516
CPCM Dielectric	-0.04017311	Eh
Nuclear Repulsion	2416.99268702	Eh
Dispersion correction	-0.030837210	Eh

Report data

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