pefurazoate_CONF2355_gas

Title:	pefurazoate_CONF2355_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211249
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_CONF2355_gas
O	0.156072	-1.928027	0.153969
O	-2.371309	2.795833	0.400091
O	-1.037358	-2.789506	-1.528749
O	0.800151	-0.077930	-2.062743
N	-0.615106	0.557418	-0.419887
N	1.267100	1.860800	-0.982682
N	3.107283	3.078157	-0.968560
C	-1.506927	-0.540626	-0.776227
C	-2.305877	-0.271223	-2.053286
C	-0.740378	1.073106	0.936670
C	-0.771546	-1.878382	-0.799830
C	0.482762	0.707055	-1.203158
C	-3.610994	-1.052349	-2.120479
C	-2.049610	1.735420	1.169711
C	0.995155	-3.082700	0.189983
C	2.070258	-2.844808	1.228265
C	-3.056527	1.477871	2.038569
C	3.035201	-4.027960	1.309475
C	0.878870	3.156339	-0.703811
C	2.624487	1.891330	-1.150302
C	-4.065419	2.455493	1.787094
C	-3.590922	3.223108	0.781874
C	2.029126	3.878043	-0.701347
C	4.139008	-3.785071	2.288096
C	4.374779	-4.516989	3.368033
H	-2.231799	-0.606415	0.044125
H	-2.532363	0.797170	-2.065393
H	-1.695498	-0.477396	-2.932014
H	0.084700	1.751826	1.150883
H	-0.647204	0.247513	1.648193
H	-3.441553	-2.125889	-2.158585
H	-4.246025	-0.835030	-1.258940
H	-4.171392	-0.775055	-3.013116
H	1.437407	-3.245752	-0.796218
H	0.402411	-3.969071	0.433713
H	1.617496	-2.677682	2.208823
H	2.623744	-1.935571	0.976154
H	-3.078807	0.688157	2.771805
H	3.465395	-4.207366	0.317883
H	2.492641	-4.937814	1.580587
H	-0.149888	3.444284	-0.580149
H	3.186278	1.003704	-1.394082
H	-5.013558	2.564644	2.285731
H	-3.992591	4.070881	0.252510
H	2.139748	4.936891	-0.530558
H	4.778851	-2.931574	2.080061
H	5.190368	-4.289857	4.040759
H	3.767978	-5.379513	3.615945

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	1.427805
O1	C11	1.331417
O2	C14	1.349178
O2	C22	1.347508
O3	C11	1.196715
O4	C12	1.206575
N5	C8	1.458775
N5	C10	1.456665
N5	C12	1.356915
N6	C12	1.412418
N6	C19	1.380910
N6	C20	1.368038
N7	C23	1.368811
N7	C20	1.294094
C8	C9	1.530287
C8	C11	1.526739
C8	H26	1.096697
C9	C13	1.522499
C9	H27	1.092202
C9	H28	1.089602
C10	C14	1.485616
C10	H30	1.093869
C10	H29	1.089634
C13	H32	1.092127
C13	H33	1.089834
C13	H31	1.087497
C14	C17	1.354669
C15	C16	1.513429
C15	H35	1.093802
C15	H34	1.093053
C16	C18	1.528908
C16	H37	1.093901
C16	H36	1.092895
C17	C21	1.427182
C17	H38	1.077859
C18	C24	1.495020
C18	H39	1.095677
C18	H40	1.093484
C19	C23	1.357922
C19	H41	1.075429
C20	H42	1.078387
C21	C22	1.350869
C21	H43	1.076810
C22	H44	1.077164
C23	H45	1.078223
C24	C25	1.325728
C24	H46	1.086800
C25	H48	1.083335
C25	H47	1.081358

Total SCF energy

	Value	Units
Total Energy	-1164.99988102	Eh
Nuclear Repulsion	2263.93762905	Eh
Electronic Energy	-3428.93751007	Eh
One Electron Energy	-6083.96841620	Eh
Two Electron Energy	2655.03090613	Eh
Potential Energy	-2325.08185493	Eh
Kinetic Energy	1160.08197391	Eh
Virial Ratio	2.00423928
Dispersion correction	-0.024408426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06421	-1.40178	-1.46598
y	-17.53870	17.68920	0.15050
z	8.45522	-6.82588	1.62934
μ [Debye]			5.58415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99988102	Eh
Final Single Point Energy	-1165.02428944
Nuclear Repulsion	2263.93762905	Eh
Dispersion correction	-0.024408426	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License