pefurazoate_CONF120_gas

Title:	pefurazoate_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211307
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_CONF120_gas
O	-0.193816	-1.148332	0.472499
O	-3.175027	-0.198365	0.084491
O	-1.010532	-0.943425	2.542967
O	0.438118	1.070929	-2.099079
N	-0.414145	1.488303	-0.029292
N	1.908318	1.455990	-0.420877
N	4.096549	1.183159	-0.339596
C	-0.328128	1.041386	1.359156
C	-1.201356	1.859213	2.308308
C	-1.742682	1.620401	-0.626785
C	-0.581904	-0.460219	1.532858
C	0.596851	1.298258	-0.927215
C	-0.884047	3.346031	2.282386
C	-2.452255	0.347816	-0.918993
C	-0.345820	-2.573439	0.520755
C	0.047126	-3.137442	-0.824909
C	-2.530609	-0.434728	-2.020763
C	1.509600	-2.902585	-1.207285
C	2.384255	2.356677	0.510271
C	3.000436	0.797113	-0.911081
C	-3.357061	-1.541654	-1.665949
C	-3.713134	-1.342728	-0.375836
C	3.728114	2.163870	0.540732
C	2.468948	-3.502236	-0.229586
C	3.365463	-2.829668	0.480322
H	0.705472	1.176089	1.689092
H	-2.259893	1.685210	2.105649
H	-1.036891	1.470067	3.312377
H	-1.636265	2.180655	-1.552990
H	-2.349149	2.237836	0.037024
H	0.142673	3.538255	2.598964
H	-1.012039	3.786527	1.293002
H	-1.535218	3.887362	2.967667
H	-1.384689	-2.819216	0.748186
H	0.279428	-2.977156	1.320730
H	-0.608006	-2.724591	-1.595145
H	-0.154196	-4.212600	-0.791003
H	-2.040129	-0.249990	-2.961554
H	1.695162	-1.833243	-1.314930
H	1.677256	-3.341868	-2.195266
H	1.748444	3.066399	1.009455
H	2.915700	0.046521	-1.680231
H	-3.649571	-2.369816	-2.289790
H	-4.329013	-1.897311	0.312389
H	4.455174	2.686875	1.140983
H	2.400643	-4.579873	-0.099211
H	4.027883	-3.332184	1.172170
H	3.486053	-1.756405	0.393043

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	1.434003
O1	C11	1.322298
O2	C14	1.351922
O2	C22	1.345744
O3	C11	1.198970
O4	C12	1.204218
N5	C10	1.462689
N5	C8	1.461137
N5	C12	1.365465
N6	C12	1.414639
N6	C19	1.380141
N6	C20	1.366434
N7	C23	1.368399
N7	C20	1.295025
C8	C11	1.532773
C8	C9	1.527173
C8	H26	1.093312
C9	C13	1.520521
C9	H27	1.091718
C9	H28	1.089329
C10	C14	1.486052
C10	H30	1.090720
C10	H29	1.087688
C13	H31	1.091479
C13	H32	1.090550
C13	H33	1.089345
C14	C17	1.353666
C15	C16	1.511065
C15	H35	1.092649
C15	H34	1.091504
C16	C18	1.529771
C16	H37	1.094370
C16	H36	1.092203
C17	C21	1.426254
C17	H38	1.076934
C18	C24	1.495268
C18	H40	1.094159
C18	H39	1.090648
C19	C23	1.357961
C19	H41	1.075707
C20	H42	1.078035
C21	C22	1.353053
C21	H43	1.077308
C22	H44	1.077276
C23	H45	1.078171
C24	C25	1.326671
C24	H46	1.087642
C25	H48	1.083537
C25	H47	1.081654

Total SCF energy

	Value	Units
Total Energy	-1164.99820379	Eh
Nuclear Repulsion	2425.54745084	Eh
Electronic Energy	-3590.54565463	Eh
One Electron Energy	-6407.39821425	Eh
Two Electron Energy	2816.85255961	Eh
Potential Energy	-2325.08764096	Eh
Kinetic Energy	1160.08943716	Eh
Virial Ratio	2.00423137
Dispersion correction	-0.031171545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.38996	-1.69835	-1.30839
y	-5.00555	5.09566	0.09010
z	4.74875	-4.51308	0.23566
μ [Debye]			3.38692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99820379	Eh
Final Single Point Energy	-1165.02937534
Nuclear Repulsion	2425.54745084	Eh
Dispersion correction	-0.031171545	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License