pefurazoate_CONF1762_water

Title:	pefurazoate_CONF1762_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210937
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_CONF1762_water
O	0.772914	-1.591797	0.673594
O	-2.465654	0.251207	-1.385663
O	0.440377	-0.493520	-1.242534
O	-0.695273	2.713445	-1.868486
N	-0.230335	1.775521	0.158375
N	1.479057	2.555283	-1.243916
N	3.392004	2.553061	-2.333347
C	0.643168	0.780395	0.778558
C	0.424768	0.633640	2.280804
C	-1.661788	1.643318	0.446512
C	0.575750	-0.509426	-0.041849
C	0.093336	2.341032	-1.027911
C	0.597691	1.948825	3.024409
C	-2.242734	0.372762	-0.055469
C	0.807859	-2.861187	-0.004462
C	1.232764	-3.910364	0.995391
C	-2.529181	-0.798790	0.564615
C	0.238517	-4.155309	2.131330
C	2.408641	3.112303	-0.393413
C	2.129894	2.245780	-2.396997
C	-2.945798	-1.706002	-0.455022
C	-2.880326	-1.013721	-1.614268
C	3.574063	3.104538	-1.089511
C	-1.034615	-4.779940	1.658282
C	-2.254194	-4.303477	1.877784
H	1.679232	1.108472	0.665013
H	-0.544893	0.189075	2.510724
H	1.169846	-0.073416	2.644689
H	-2.178454	2.512060	0.042118
H	-1.799881	1.685657	1.525472
H	-0.150019	2.693099	2.748726
H	0.511093	1.786299	4.098440
H	1.582375	2.382545	2.839550
H	1.519371	-2.815454	-0.830970
H	-0.183180	-3.071481	-0.415740
H	2.209346	-3.643334	1.406206
H	1.382391	-4.839024	0.437895
H	-2.446208	-0.995372	1.621285
H	0.029074	-3.228932	2.671181
H	0.715151	-4.830300	2.848816
H	2.156558	3.491850	0.582318
H	1.631183	1.781956	-3.232862
H	-3.243499	-2.734613	-0.336889
H	-3.102584	-1.271265	-2.637239
H	4.532949	3.474971	-0.764926
H	-0.926325	-5.706393	1.098582
H	-3.136579	-4.818304	1.519474
H	-2.417921	-3.386080	2.431864

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	1.439560
O1	C11	1.312349
O2	C14	1.354210
O2	C22	1.350650
O3	C11	1.208397
O4	C12	1.211265
N5	C10	1.466137
N5	C8	1.462159
N5	C12	1.353455
N6	C12	1.418726
N6	C19	1.377590
N6	C20	1.359771
N7	C23	1.372735
N7	C20	1.300536
C8	C11	1.530115
C8	C9	1.525116
C8	H26	1.092683
C9	C13	1.520711
C9	H27	1.091212
C9	H28	1.089716
C10	C14	1.484519
C10	H29	1.088665
C10	H30	1.088585
C13	H33	1.091736
C13	H31	1.090420
C13	H32	1.089705
C14	C17	1.356131
C15	C16	1.510305
C15	H35	1.093404
C15	H34	1.091539
C16	C18	1.529341
C16	H37	1.093435
C16	H36	1.092605
C17	C21	1.426977
C17	H38	1.077998
C18	C24	1.494926
C18	H40	1.094340
C18	H39	1.092465
C19	C23	1.357505
C19	H41	1.076872
C20	H42	1.078200
C21	C22	1.351810
C21	H43	1.077322
C22	H44	1.078053
C23	H45	1.077979
C24	C25	1.327619
C24	H46	1.087799
C25	H48	1.084172
C25	H47	1.082606

Solvation input


CPCM Dielectric	-0.04878054Eh
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	-1165.01662066	Eh
Nuclear Repulsion	2382.42527236	Eh
Electronic Energy	-3547.44189302	Eh
One Electron Energy	-6321.86360054	Eh
Two Electron Energy	2774.42170752	Eh
Potential Energy	-2325.05183732	Eh
Kinetic Energy	1160.03521666	Eh
Virial Ratio	2.00429418
Dispersion correction	-0.029710954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88439	0.58249	-0.30190
y	-18.72988	16.71019	-2.01969
z	22.27147	-18.44360	3.82787
μ [Debye]			11.02769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01662066	Eh
Final Single Point Energy	-1165.04633162
CPCM Dielectric	-0.04878054	Eh
Nuclear Repulsion	2382.42527236	Eh
Dispersion correction	-0.029710954	Eh

Report data

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