pefurazoate_CONF67_gas

Title:	pefurazoate_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211133
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_CONF67_gas
O	-0.341876	-1.011680	0.054706
O	-3.345190	-0.015559	0.052569
O	-1.042912	-1.172765	2.182482
O	0.089354	1.510224	-2.180724
N	-0.602066	1.638004	-0.016003
N	1.673146	1.348286	-0.572261
N	3.742252	0.588500	-0.633045
C	-0.465200	0.988162	1.285989
C	-1.292166	1.653319	2.382036
C	-1.958447	1.889513	-0.507350
C	-0.689700	-0.526118	1.237705
C	0.330961	1.491763	-1.001772
C	-0.950004	3.124143	2.564250
C	-2.701135	0.669683	-0.919679
C	-0.310580	-2.425958	-0.167565
C	1.109629	-2.862154	-0.469233
C	-2.839289	0.026494	-2.102910
C	2.082191	-2.666120	0.695295
C	2.364417	2.013918	0.417547
C	2.569184	0.518866	-1.179506
C	-3.621119	-1.136222	-1.836212
C	-3.892291	-1.107868	-0.510973
C	3.631988	1.526211	0.357262
C	3.483196	-3.026270	0.313559
C	4.124766	-4.111022	0.726176
H	0.578306	1.083703	1.598284
H	-2.360537	1.518903	2.204953
H	-1.087173	1.114948	3.306819
H	-1.888882	2.565841	-1.355803
H	-2.508707	2.422317	0.268196
H	-1.535794	3.556051	3.374808
H	0.102777	3.256569	2.821399
H	-1.143594	3.716017	1.669029
H	-0.966150	-2.613982	-1.018590
H	-0.711755	-2.953737	0.698482
H	1.472823	-2.337993	-1.357564
H	1.081026	-3.921625	-0.737808
H	-2.415414	0.335855	-3.043200
H	1.754015	-3.263572	1.550017
H	2.070466	-1.620446	1.017008
H	1.917219	2.787573	1.017824
H	2.285862	-0.113440	-2.005523
H	-3.940336	-1.887342	-2.539341
H	-4.447691	-1.760895	0.141332
H	4.476241	1.807549	0.965813
H	3.984658	-2.331135	-0.353945
H	5.137063	-4.324979	0.411308
H	3.669109	-4.820702	1.406724

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	1.431980
O1	C11	1.325232
O2	C14	1.352638
O2	C22	1.345377
O3	C11	1.198130
O4	C12	1.203596
N5	C10	1.464393
N5	C8	1.461578
N5	C12	1.365162
N6	C12	1.416519
N6	C19	1.378638
N6	C20	1.363660
N7	C23	1.368272
N7	C20	1.295977
C8	C11	1.531592
C8	C9	1.525656
C8	H26	1.093417
C9	C13	1.521052
C9	H27	1.091257
C9	H28	1.089536
C10	C14	1.486468
C10	H30	1.090017
C10	H29	1.087259
C13	H32	1.091792
C13	H33	1.090510
C13	H31	1.089357
C14	C17	1.353815
C15	C16	1.516003
C15	H35	1.090656
C15	H34	1.090582
C16	C18	1.529847
C16	H36	1.093520
C16	H37	1.093357
C17	C21	1.426287
C17	H38	1.076810
C18	C24	1.496077
C18	H40	1.094107
C18	H39	1.093251
C19	C23	1.359496
C19	H41	1.076504
C20	H42	1.078140
C21	C22	1.352995
C21	H43	1.077252
C22	H44	1.077226
C23	H45	1.078076
C24	C25	1.326104
C24	H46	1.086388
C25	H48	1.083704
C25	H47	1.081510

Total SCF energy

	Value	Units
Total Energy	-1164.99728151	Eh
Nuclear Repulsion	2414.42424503	Eh
Electronic Energy	-3579.42152654	Eh
One Electron Energy	-6385.15022583	Eh
Two Electron Energy	2805.72869930	Eh
Potential Energy	-2325.08272033	Eh
Kinetic Energy	1160.08543882	Eh
Virial Ratio	2.00423404
Dispersion correction	-0.030817057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.48352	-5.61775	-1.13423
y	-6.26750	6.57439	0.30688
z	8.77570	-8.35437	0.42134
μ [Debye]			3.17285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99728151	Eh
Final Single Point Energy	-1165.02809857
Nuclear Repulsion	2414.42424503	Eh
Dispersion correction	-0.030817057	Eh

Report data

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