pefurazoate_CONF288_gas

Title:	pefurazoate_CONF288_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211232
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_CONF288_gas
O	-0.406069	-1.081188	0.033866
O	-2.571197	-0.002491	-1.885412
O	-1.198495	-1.184269	2.128447
O	0.144968	1.570100	-2.182143
N	-0.573773	1.606620	-0.019337
N	1.714856	1.457179	-0.552070
N	3.837285	0.860835	-0.592596
C	-0.429752	0.930765	1.265136
C	-1.182943	1.624294	2.397556
C	-1.937605	1.877739	-0.470839
C	-0.760199	-0.563021	1.201343
C	0.372293	1.532478	-1.003159
C	-0.772870	3.076830	2.582960
C	-2.762394	0.669299	-0.734344
C	-0.537088	-2.497771	-0.144138
C	0.683322	-3.240032	0.365992
C	-3.710231	0.045432	0.009711
C	1.962238	-2.886993	-0.391977
C	2.337568	2.151650	0.463245
C	2.681911	0.713783	-1.162697
C	-4.122103	-1.094878	-0.739368
C	-3.392651	-1.064415	-1.878663
C	3.639116	1.763843	0.415436
C	3.175071	-3.562608	0.164072
C	4.286106	-2.929982	0.517325
H	0.628048	0.953492	1.540876
H	-2.262560	1.545997	2.254313
H	-0.977706	1.067770	3.311396
H	-1.880974	2.504832	-1.359243
H	-2.439233	2.467618	0.296230
H	-1.330843	3.530284	3.401331
H	0.286051	3.160158	2.833117
H	-0.949108	3.680381	1.691734
H	-0.651498	-2.631562	-1.220259
H	-1.447766	-2.849553	0.341537
H	0.479283	-4.310657	0.265351
H	0.809477	-3.057727	1.435689
H	-4.070492	0.352533	0.978024
H	2.122452	-1.807775	-0.379354
H	1.836052	-3.170530	-1.443781
H	1.822216	2.873352	1.072786
H	2.462885	0.081705	-2.008676
H	-4.861725	-1.828500	-0.466396
H	-3.364597	-1.700934	-2.747645
H	4.449367	2.095266	1.044804
H	3.119865	-4.642714	0.275273
H	5.139985	-3.464147	0.911851
H	4.387143	-1.855738	0.411848

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	1.433722
O1	C11	1.325484
O2	C14	1.346408
O2	C22	1.342578
O3	C11	1.198989
O4	C12	1.201289
N5	C10	1.461984
N5	C8	1.458559
N5	C12	1.366910
N6	C12	1.418318
N6	C19	1.378740
N6	C20	1.364074
N7	C23	1.367780
N7	C20	1.296738
C8	C11	1.531229
C8	C9	1.526648
C8	H26	1.093385
C9	C13	1.520656
C9	H27	1.091889
C9	H28	1.089470
C10	C14	1.486620
C10	H30	1.089946
C10	H29	1.088905
C13	H32	1.091254
C13	H33	1.090696
C13	H31	1.089351
C14	C17	1.356917
C15	C16	1.516768
C15	H34	1.090425
C15	H35	1.090397
C16	C18	1.527999
C16	H36	1.094531
C16	H37	1.092429
C17	C21	1.425154
C17	H38	1.077835
C18	C24	1.495530
C18	H40	1.096635
C18	H39	1.091118
C19	C23	1.358936
C19	H41	1.076096
C20	H42	1.078506
C21	C22	1.353152
C21	H43	1.076920
C22	H44	1.077531
C23	H45	1.078171
C24	C25	1.326425
C24	H46	1.087218
C25	H48	1.084128
C25	H47	1.081708

Total SCF energy

	Value	Units
Total Energy	-1164.99593316	Eh
Nuclear Repulsion	2404.39410358	Eh
Electronic Energy	-3569.39003674	Eh
One Electron Energy	-6365.09055239	Eh
Two Electron Energy	2795.70051565	Eh
Potential Energy	-2325.08474490	Eh
Kinetic Energy	1160.08881174	Eh
Virial Ratio	2.00422995
Dispersion correction	-0.030064581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.88612	-4.23186	-1.34573
y	-6.26508	6.37822	0.11314
z	11.63228	-10.84042	0.79185
μ [Debye]			3.97921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99593316	Eh
Final Single Point Energy	-1165.02599774
Nuclear Repulsion	2404.39410358	Eh
Dispersion correction	-0.030064581	Eh

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