pefurazoate_CONF42_gas

Title:	pefurazoate_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435562
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_CONF42_gas
O	-0.417831	-1.900972	1.044471
O	-3.242342	-0.090428	0.078647
O	-0.331104	-0.923235	-0.963307
O	-0.208062	2.320249	-2.003996
N	-0.508198	1.576241	0.132157
N	1.612516	1.558171	-0.872563
N	3.598022	0.794957	-1.443889
C	-0.154039	0.454234	0.993898
C	-0.788116	0.526036	2.380732
C	-1.921365	1.943664	0.036353
C	-0.343776	-0.858443	0.235450
C	0.223689	1.838589	-0.991660
C	-0.403754	1.797559	3.124125
C	-2.778753	0.947091	-0.656989
C	-0.383681	-3.204854	0.460243
C	0.987366	-3.609329	-0.053518
C	-3.179739	0.814209	-1.942072
C	2.128628	-3.434685	0.952777
C	2.482946	1.961956	0.114313
C	2.348440	0.870481	-1.788177
C	-3.939910	-0.390004	-2.001798
C	-3.937657	-0.894692	-0.747945
C	3.698379	1.483357	-0.266729
C	2.641888	-2.032952	1.072450
C	2.766514	-1.358574	2.208569
H	0.925228	0.482531	1.172441
H	-1.871955	0.411310	2.335306
H	-0.424208	-0.333449	2.943027
H	-1.983677	2.890294	-0.495258
H	-2.294737	2.129557	1.043828
H	-0.747520	2.701673	2.621041
H	-0.829325	1.799418	4.127128
H	0.679863	1.875671	3.230219
H	-1.127437	-3.279177	-0.336463
H	-0.688470	-3.865682	1.272329
H	1.220212	-3.080586	-0.979387
H	0.906878	-4.666081	-0.323804
H	-2.935570	1.480870	-2.751527
H	2.961193	-4.063028	0.620762
H	1.835207	-3.815807	1.935448
H	2.170138	2.569787	0.946371
H	1.897385	0.435279	-2.665569
H	-4.419468	-0.820337	-2.864723
H	-4.382365	-1.771332	-0.307286
H	4.643596	1.605096	0.238028
H	2.969203	-1.563238	0.147401
H	3.191413	-0.363828	2.226409
H	2.463023	-1.779710	3.159820

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	1.321691
O1	C15	1.429194
O2	C22	1.346684
O2	C14	1.353706
O3	C11	1.200574
O4	C12	1.201345
N5	C10	1.463290
N5	C8	1.458398
N5	C12	1.366547
N6	C19	1.376450
N6	C20	1.361195
N6	C12	1.421850
N7	C20	1.298343
N7	C23	1.367359
C8	H26	1.094301
C8	C9	1.526603
C8	C11	1.527863
C9	H27	1.090840
C9	C13	1.522215
C9	H28	1.089642
C10	C14	1.486269
C10	H29	1.087475
C10	H30	1.090398
C13	H31	1.090271
C13	H32	1.089555
C13	H33	1.091597
C14	C17	1.352733
C15	H35	1.090447
C15	H34	1.092446
C15	C16	1.518987
C16	C18	1.531538
C16	H36	1.091339
C16	H37	1.093736
C17	H38	1.076695
C17	C21	1.425327
C18	C24	1.497536
C18	H40	1.094071
C18	H39	1.094629
C19	H41	1.076860
C19	C23	1.360708
C20	H42	1.078271
C21	C22	1.351615
C21	H43	1.076941
C22	H44	1.077239
C23	H45	1.078441
C24	C25	1.327058
C24	H46	1.087880
C25	H47	1.081840
C25	H48	1.083670

Total SCF energy

	Value	Units
Total Energy	-1164.99538379	Eh
Nuclear Repulsion	2440.24660699	Eh
Electronic Energy	-3605.24199078	Eh
One Electron Energy	-6437.42208032	Eh
Two Electron Energy	2832.18008954	Eh
Potential Energy	-2325.08599957	Eh
Kinetic Energy	1160.09061578	Eh
Virial Ratio	2.00422792
Dispersion correction	-0.031952263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.10159	-5.16118	-1.05959
y	-10.11526	9.22312	-0.89213
z	16.50494	-14.79833	1.70661
μ [Debye]			5.58684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99538379	Eh
Final Single Point Energy	-1165.02733605
Nuclear Repulsion	2440.24660699	Eh
Dispersion correction	-0.031952263	Eh

Report data

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