pefurazoate_CONF11_gas

Title:	pefurazoate_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211318
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_CONF11_gas
O	-0.104654	-1.104621	0.412674
O	-3.730891	0.385692	-0.039127
O	-1.743393	-1.010205	1.937049
O	0.279012	1.169458	-2.108384
N	-0.563786	1.594057	-0.031376
N	1.744622	1.329717	-0.391152
N	3.855536	0.727702	-0.206231
C	-0.547861	1.010642	1.312892
C	-1.407743	1.774567	2.310471
C	-1.876988	1.835178	-0.628467
C	-0.906342	-0.478988	1.265152
C	0.437392	1.336491	-0.926614
C	-0.993686	3.231707	2.450514
C	-2.691265	0.611562	-0.872804
C	-0.297670	-2.505064	0.191454
C	0.899190	-3.020853	-0.576600
C	-2.608503	-0.391375	-1.782602
C	2.203422	-2.982904	0.222405
C	2.297608	2.136148	0.581476
C	2.743162	0.514106	-0.835968
C	-3.666442	-1.295560	-1.476510
C	-4.307478	-0.768868	-0.407052
C	3.595468	1.745212	0.671789
C	3.361250	-3.512795	-0.562552
C	4.460903	-2.827312	-0.848422
H	0.480388	1.049765	1.680554
H	-2.466680	1.691325	2.063170
H	-1.302203	1.274046	3.273872
H	-1.719692	2.367579	-1.564122
H	-2.428453	2.512595	0.023818
H	-1.617455	3.738007	3.186104
H	0.040135	3.320546	2.789409
H	-1.080350	3.782869	1.513348
H	-1.224080	-2.645688	-0.370554
H	-0.403647	-3.023761	1.147550
H	1.008841	-2.461059	-1.509509
H	0.680445	-4.052524	-0.868043
H	-1.877830	-0.468303	-2.570110
H	2.072340	-3.584172	1.129594
H	2.423305	-1.966157	0.553167
H	1.743299	2.921434	1.065517
H	2.578212	-0.223285	-1.605787
H	-3.918042	-2.209608	-1.988053
H	-5.155606	-1.091465	0.172997
H	4.362456	2.147168	1.314009
H	3.268096	-4.535171	-0.920906
H	5.261606	-3.269347	-1.426363
H	4.605455	-1.804870	-0.517690

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	1.430886
O1	C11	1.326966
O2	C14	1.351613
O2	C22	1.341950
O3	C11	1.197619
O4	C12	1.203979
N5	C8	1.465498
N5	C10	1.462586
N5	C12	1.367534
N6	C12	1.412663
N6	C19	1.379177
N6	C20	1.363879
N7	C23	1.368898
N7	C20	1.295981
C8	C11	1.532901
C8	C9	1.522545
C8	H26	1.092704
C9	C13	1.521286
C9	H28	1.090780
C9	H27	1.090612
C10	C14	1.489961
C10	H30	1.090176
C10	H29	1.087954
C13	H32	1.091571
C13	H33	1.090674
C13	H31	1.089275
C14	C17	1.356637
C15	C16	1.512752
C15	H35	1.092885
C15	H34	1.092641
C16	C18	1.529990
C16	H37	1.094136
C16	H36	1.093486
C17	C21	1.424948
C17	H38	1.077019
C18	C24	1.495830
C18	H39	1.096220
C18	H40	1.091571
C19	C23	1.358465
C19	H41	1.076210
C20	H42	1.078691
C21	C22	1.353541
C21	H43	1.077248
C22	H44	1.076962
C23	H45	1.078094
C24	C25	1.326968
C24	H46	1.087358
C25	H48	1.084282
C25	H47	1.081913

Total SCF energy

	Value	Units
Total Energy	-1164.99920914	Eh
Nuclear Repulsion	2405.08523006	Eh
Electronic Energy	-3570.08443920	Eh
One Electron Energy	-6366.55077634	Eh
Two Electron Energy	2796.46633714	Eh
Potential Energy	-2325.08263964	Eh
Kinetic Energy	1160.08343050	Eh
Virial Ratio	2.00423744
Dispersion correction	-0.030665866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.98389	-6.01120	-1.02731
y	-5.64515	5.85048	0.20533
z	6.03252	-5.44831	0.58421
μ [Debye]			3.04891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99920914	Eh
Final Single Point Energy	-1165.02987501
Nuclear Repulsion	2405.08523006	Eh
Dispersion correction	-0.030665866	Eh

Report data

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