pefurazoate_CONF16_gas

Title:	pefurazoate_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211286
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_CONF16_gas
O	-0.080433	-1.001117	0.473961
O	-3.751036	0.496658	-0.144675
O	-1.798985	-0.764253	1.888624
O	0.280865	1.049886	-2.263267
N	-0.553897	1.654628	-0.227486
N	1.750682	1.349409	-0.566989
N	3.861706	0.764960	-0.333760
C	-0.537506	1.187172	1.162673
C	-1.385157	2.053299	2.086819
C	-1.867883	1.860793	-0.835771
C	-0.915052	-0.297386	1.228483
C	0.443111	1.315130	-1.099822
C	-1.023678	1.863787	3.554268
C	-2.692202	0.627146	-0.973831
C	-0.296176	-2.409895	0.346581
C	0.883909	-2.988273	-0.402055
C	-2.598505	-0.465700	-1.772380
C	2.202695	-2.904899	0.368895
C	2.301406	2.226546	0.343912
C	2.750658	0.503347	-0.947398
C	-3.670206	-1.326280	-1.396550
C	-4.329084	-0.686524	-0.402434
C	3.598973	1.843925	0.466856
C	3.344412	-3.484060	-0.404953
C	4.443309	-2.822238	-0.744501
H	0.493346	1.244712	1.518608
H	-1.217251	3.097710	1.810205
H	-2.447227	1.849666	1.945488
H	-1.711110	2.315058	-1.812014
H	-2.408200	2.592630	-0.235256
H	-1.219141	0.847967	3.891585
H	0.028718	2.087342	3.738405
H	-1.613359	2.533501	4.179087
H	-1.231578	-2.575691	-0.193357
H	-0.395876	-2.863042	1.336368
H	0.980624	-2.494549	-1.373143
H	0.653609	-4.035762	-0.618421
H	-1.853115	-0.628646	-2.532627
H	2.088466	-3.449641	1.313355
H	2.429678	-1.870465	0.633312
H	1.746092	3.045333	0.768008
H	2.588649	-0.290743	-1.659437
H	-3.918659	-2.287229	-1.815210
H	-5.191872	-0.942205	0.189254
H	4.364594	2.293098	1.078724
H	3.238734	-4.523383	-0.706730
H	5.231741	-3.299032	-1.311540
H	4.598236	-1.784443	-0.471448

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	1.430883
O1	C11	1.327076
O2	C14	1.351168
O2	C22	1.341827
O3	C11	1.197952
O4	C12	1.204277
N5	C8	1.466740
N5	C10	1.462557
N5	C12	1.367572
N6	C12	1.412384
N6	C19	1.379278
N6	C20	1.363996
N7	C23	1.369007
N7	C20	1.295925
C8	C11	1.533227
C8	C9	1.524052
C8	H26	1.092088
C9	C13	1.523151
C9	H27	1.093390
C9	H28	1.090612
C10	C14	1.490117
C10	H30	1.090021
C10	H29	1.088111
C13	H32	1.091522
C13	H33	1.089330
C13	H31	1.088062
C14	C17	1.356751
C15	C16	1.512474
C15	H35	1.093143
C15	H34	1.092702
C16	C18	1.529873
C16	H37	1.094114
C16	H36	1.093677
C17	C21	1.424917
C17	H38	1.077095
C18	C24	1.495923
C18	H39	1.096265
C18	H40	1.091555
C19	C23	1.358379
C19	H41	1.076403
C20	H42	1.078807
C21	C22	1.353394
C21	H43	1.077232
C22	H44	1.076973
C23	H45	1.078107
C24	C25	1.326980
C24	H46	1.087396
C25	H48	1.084241
C25	H47	1.081892

Total SCF energy

	Value	Units
Total Energy	-1164.99877459	Eh
Nuclear Repulsion	2403.42993238	Eh
Electronic Energy	-3568.42870697	Eh
One Electron Energy	-6363.31452580	Eh
Two Electron Energy	2794.88581883	Eh
Potential Energy	-2325.07943395	Eh
Kinetic Energy	1160.08065936	Eh
Virial Ratio	2.00423946
Dispersion correction	-0.030316650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.96132	-5.96492	-1.00359
y	-8.12831	8.34347	0.21516
z	9.05742	-8.44197	0.61545
μ [Debye]			3.04195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99877459	Eh
Final Single Point Energy	-1165.02909124
Nuclear Repulsion	2403.42993238	Eh
Dispersion correction	-0.030316650	Eh

Report data

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