pefurazoate_CONF1030_gas

Title:	pefurazoate_CONF1030_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211326
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_CONF1030_gas
O	0.095865	-0.918522	0.814519
O	-1.897896	-0.722391	-1.604956
O	-0.973361	-0.433464	2.715897
O	0.199234	2.992871	-1.837456
N	-0.409300	1.599795	-0.140398
N	1.836263	2.241790	-0.466239
N	3.813571	1.425290	0.076145
C	-0.262976	1.372597	1.291999
C	-1.138370	2.298593	2.140925
C	-1.765307	1.515303	-0.681086
C	-0.454212	-0.090534	1.691114
C	0.485343	2.322203	-0.878654
C	-0.919269	3.767936	1.813937
C	-2.326547	0.142035	-0.663114
C	0.003698	-2.321624	1.081015
C	0.658462	-3.053385	-0.069729
C	-3.254297	-0.457279	0.123021
C	0.505712	-4.558462	0.086026
C	2.738441	3.273790	-0.601046
C	2.558336	1.145027	-0.068863
C	-3.399088	-1.787700	-0.370635
C	-2.549174	-1.883881	-1.419042
C	3.938564	2.751539	-0.242135
C	1.077110	-5.378000	-1.028903
C	1.677454	-4.921255	-2.119947
H	0.771604	1.605037	1.558939
H	-2.194561	2.037413	2.048268
H	-0.889328	2.114109	3.185976
H	-1.740654	1.895174	-1.700725
H	-2.441081	2.172155	-0.127947
H	-1.482207	4.398459	2.501323
H	0.132399	4.046057	1.906908
H	-1.238937	4.028242	0.803888
H	-1.048098	-2.602094	1.175372
H	0.496765	-2.552900	2.029392
H	1.718583	-2.790417	-0.123983
H	0.202614	-2.729269	-1.008111
H	-3.772169	-0.010885	0.956045
H	-0.556576	-4.810865	0.188227
H	0.964878	-4.884767	1.026290
H	2.440660	4.253620	-0.929872
H	2.105643	0.175182	0.059631
H	-4.051962	-2.559086	0.002107
H	-2.320525	-2.682062	-2.106305
H	4.890641	3.254895	-0.196896
H	0.973869	-6.451836	-0.906636
H	2.058482	-5.598996	-2.871291
H	1.822778	-3.866046	-2.311927

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	1.431157
O1	C11	1.325356
O2	C14	1.348347
O2	C22	1.344539
O3	C11	1.198873
O4	C12	1.204556
N5	C10	1.462271
N5	C8	1.457666
N5	C12	1.366485
N6	C12	1.414757
N6	C19	1.377361
N6	C20	1.371928
N7	C23	1.369621
N7	C20	1.294291
C8	C9	1.531162
C8	C11	1.528599
C8	H26	1.093454
C9	C13	1.521149
C9	H27	1.091943
C9	H28	1.090040
C10	C14	1.483637
C10	H30	1.092743
C10	H29	1.088381
C13	H32	1.091788
C13	H33	1.090938
C13	H31	1.089476
C14	C17	1.355694
C15	C16	1.512746
C15	H35	1.093628
C15	H34	1.092631
C16	C18	1.520805
C16	H36	1.093596
C16	H37	1.092433
C17	C21	1.426422
C17	H38	1.077677
C18	C24	1.497065
C18	H39	1.096635
C18	H40	1.096086
C19	C23	1.357151
C19	H41	1.075577
C20	H42	1.077980
C21	C22	1.353056
C21	H43	1.077134
C22	H44	1.077824
C23	H45	1.077898
C24	C25	1.326426
C24	H46	1.085694
C25	H48	1.082331
C25	H47	1.081218

Total SCF energy

	Value	Units
Total Energy	-1164.99806283	Eh
Nuclear Repulsion	2349.32849688	Eh
Electronic Energy	-3514.32655971	Eh
One Electron Energy	-6254.54803624	Eh
Two Electron Energy	2740.22147653	Eh
Potential Energy	-2325.06701670	Eh
Kinetic Energy	1160.06895387	Eh
Virial Ratio	2.00424898
Dispersion correction	-0.028404661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.96281	1.74687	-1.21595
y	-11.20260	10.69245	-0.51015
z	4.82578	-4.38035	0.44544
μ [Debye]			3.53775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99806283	Eh
Final Single Point Energy	-1165.02646749
Nuclear Repulsion	2349.32849688	Eh
Dispersion correction	-0.028404661	Eh

Report data

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