pefurazoate_CONF16_water

Title:	pefurazoate_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210944
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_CONF16_water
O	-0.074695	-0.995845	0.447739
O	-3.780585	0.547367	-0.144341
O	-1.815745	-0.778071	1.831768
O	0.328762	1.075642	-2.269470
N	-0.552205	1.649360	-0.246050
N	1.760168	1.386174	-0.545696
N	3.882926	0.853286	-0.301601
C	-0.546335	1.185300	1.147176
C	-1.401697	2.044144	2.068629
C	-1.865489	1.857774	-0.857831
C	-0.914596	-0.300368	1.190667
C	0.458848	1.333188	-1.092780
C	-1.031470	1.853086	3.532836
C	-2.698174	0.627729	-0.958361
C	-0.279407	-2.409874	0.299211
C	0.906462	-2.974378	-0.445000
C	-2.601625	-0.505387	-1.698120
C	2.212361	-2.911704	0.347428
C	2.278406	2.268733	0.379389
C	2.779387	0.562473	-0.920994
C	-3.691307	-1.338213	-1.306240
C	-4.368377	-0.647187	-0.360773
C	3.582572	1.921176	0.509278
C	3.343097	-3.546067	-0.395536
C	4.458016	-2.925692	-0.763816
H	0.477675	1.239600	1.520199
H	-1.237843	3.090092	1.801458
H	-2.463962	1.845134	1.926393
H	-1.712130	2.295940	-1.841605
H	-2.392901	2.612251	-0.274251
H	-1.194494	0.831565	3.873545
H	0.015887	2.102160	3.710923
H	-1.635167	2.506706	4.161841
H	-1.205312	-2.576264	-0.255414
H	-0.379934	-2.876553	1.281487
H	1.017073	-2.467449	-1.407723
H	0.670703	-4.016877	-0.674594
H	-1.842473	-0.725155	-2.430444
H	2.064516	-3.438114	1.296727
H	2.466128	-1.879184	0.597128
H	1.706003	3.070806	0.813162
H	2.645849	-0.227820	-1.642472
H	-3.934408	-2.319559	-1.679621
H	-5.253224	-0.861833	0.216203
H	4.326303	2.388199	1.134036
H	3.216500	-4.595176	-0.650924
H	5.239798	-3.442405	-1.305758
H	4.633299	-1.880473	-0.534929

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	1.436470
O1	C11	1.319494
O2	C14	1.356724
O2	C22	1.348815
O3	C11	1.204691
O4	C12	1.211549
N5	C8	1.468491
N5	C10	1.463703
N5	C12	1.356151
N6	C12	1.412637
N6	C19	1.379588
N6	C20	1.363136
N7	C23	1.374091
N7	C20	1.298468
C8	C11	1.531247
C8	C9	1.522607
C8	H26	1.091188
C9	C13	1.522325
C9	H27	1.091895
C9	H28	1.090066
C10	C14	1.488785
C10	H30	1.089938
C10	H29	1.087805
C13	H32	1.091196
C13	H33	1.089641
C13	H31	1.089112
C14	C17	1.356657
C15	C16	1.509569
C15	H35	1.092136
C15	H34	1.092060
C16	C18	1.528804
C16	H36	1.093640
C16	H37	1.093206
C17	C21	1.426386
C17	H38	1.077454
C18	C24	1.494314
C18	H39	1.095506
C18	H40	1.092175
C19	C23	1.355919
C19	H41	1.076627
C20	H42	1.078390
C21	C22	1.352719
C21	H43	1.077753
C22	H44	1.077928
C23	H45	1.077761
C24	C25	1.327983
C24	H46	1.087143
C25	H48	1.084249
C25	H47	1.082532

Solvation input


CPCM Dielectric	-0.03881623Eh
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	-1165.01557113	Eh
Nuclear Repulsion	2400.12149326	Eh
Electronic Energy	-3565.13706439	Eh
One Electron Energy	-6356.97550137	Eh
Two Electron Energy	2791.83843697	Eh
Potential Energy	-2325.05027336	Eh
Kinetic Energy	1160.03470223	Eh
Virial Ratio	2.00429372
Dispersion correction	-0.030263892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.94387	-6.29414	-1.35027
y	-8.46239	8.79952	0.33712
z	9.00919	-8.08393	0.92525
μ [Debye]			4.24791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01557113	Eh
Final Single Point Energy	-1165.04583503
CPCM Dielectric	-0.03881623	Eh
Nuclear Repulsion	2400.12149326	Eh
Dispersion correction	-0.030263892	Eh

Report data

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