pefurazoate_CONF4_gas

Title:	pefurazoate_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211206
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_CONF4_gas
O	0.044027	-1.182358	-0.408963
O	-3.558556	0.234881	0.235271
O	-1.261751	-1.586654	1.365877
O	0.076211	1.687722	-2.199191
N	-0.419259	1.505280	0.021931
N	1.799109	1.486066	-0.740676
N	3.937419	1.047669	-1.048791
C	-0.178597	0.571604	1.124981
C	-0.839861	0.999491	2.427601
C	-1.812302	1.846266	-0.261155
C	-0.560781	-0.855256	0.725062
C	0.422275	1.548450	-1.054720
C	-0.378605	2.369970	2.898817
C	-2.670611	0.699532	-0.671997
C	-0.184546	-2.479507	-0.959174
C	0.492123	-3.609267	-0.201369
C	-2.746187	-0.040083	-1.806277
C	1.956570	-3.351022	0.165481
C	2.475817	2.091056	0.296816
C	2.741938	0.886566	-1.523096
C	-3.742795	-1.030821	-1.570764
C	-4.194254	-0.811477	-0.313560
C	3.786841	1.808993	0.079217
C	2.137109	-2.534549	1.407720
C	2.904980	-1.458051	1.517090
H	0.899012	0.531175	1.304621
H	-1.926964	0.960282	2.349410
H	-0.581739	0.252227	3.179078
H	-1.813354	2.605445	-1.040552
H	-2.235345	2.314593	0.628563
H	0.699388	2.388875	3.069374
H	-0.612283	3.158297	2.182020
H	-0.858184	2.633436	3.840879
H	0.225377	-2.409389	-1.967103
H	-1.258913	-2.659724	-1.044314
H	0.431913	-4.485563	-0.853218
H	-0.076729	-3.861264	0.694992
H	-2.153893	0.107188	-2.693627
H	2.493051	-2.891692	-0.669708
H	2.434219	-4.321342	0.334203
H	1.977470	2.685354	1.042811
H	2.476743	0.340495	-2.414099
H	-4.080486	-1.796903	-2.248649
H	-4.936671	-1.299419	0.295206
H	4.634706	2.118324	0.669101
H	1.607802	-2.895709	2.286095
H	3.024750	-0.944740	2.462376
H	3.458391	-1.059290	0.676038

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	1.427436
O1	C11	1.326198
O2	C14	1.351844
O2	C22	1.341713
O3	C11	1.198727
O4	C12	1.203732
N5	C8	1.465056
N5	C10	1.461841
N5	C12	1.367194
N6	C12	1.413573
N6	C19	1.378527
N6	C20	1.364004
N7	C23	1.369193
N7	C20	1.296184
C8	C11	1.530336
C8	C9	1.522227
C8	H26	1.093227
C9	C13	1.520860
C9	H28	1.090756
C9	H27	1.090616
C10	C14	1.490129
C10	H30	1.090822
C10	H29	1.088032
C13	H31	1.091566
C13	H32	1.090808
C13	H33	1.089445
C14	C17	1.356220
C15	C16	1.519377
C15	H35	1.092699
C15	H34	1.090355
C16	C18	1.531625
C16	H36	1.093813
C16	H37	1.091127
C17	C21	1.424870
C17	H38	1.076982
C18	C24	1.497458
C18	H40	1.094594
C18	H39	1.093772
C19	C23	1.358563
C19	H41	1.076127
C20	H42	1.078150
C21	C22	1.353695
C21	H43	1.077239
C22	H44	1.076971
C23	H45	1.078204
C24	C25	1.326814
C24	H46	1.087265
C25	H48	1.082886
C25	H47	1.082312

Total SCF energy

	Value	Units
Total Energy	-1164.99582215	Eh
Nuclear Repulsion	2451.98998770	Eh
Electronic Energy	-3616.98580985	Eh
One Electron Energy	-6460.59761132	Eh
Two Electron Energy	2843.61180147	Eh
Potential Energy	-2325.08615880	Eh
Kinetic Energy	1160.09033665	Eh
Virial Ratio	2.00422854
Dispersion correction	-0.032830272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.64874	-4.56327	-0.91453
y	-7.63002	7.31427	-0.31575
z	11.39305	-10.69326	0.69979
μ [Debye]			3.03504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99582215	Eh
Final Single Point Energy	-1165.02865242
Nuclear Repulsion	2451.9899877	Eh
Dispersion correction	-0.032830272	Eh

Report data

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