pefurazoate_CONF264_gas

Title:	pefurazoate_CONF264_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211238
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_CONF264_gas
O	-0.212480	-1.205103	-0.565519
O	-0.382895	0.075222	2.072939
O	-0.649776	-1.408642	-2.752244
O	1.582354	0.859332	-1.523210
N	-0.412501	1.479818	-0.648717
N	1.591293	2.467961	0.082217
N	2.173301	4.401374	0.973176
C	-1.103521	0.684782	-1.656864
C	-1.134007	1.366842	-3.022935
C	-1.157288	1.800404	0.567073
C	-0.603363	-0.756751	-1.747426
C	0.941365	1.527536	-0.752916
C	-1.753977	2.754467	-2.966056
C	-1.428378	0.616638	1.421290
C	0.275476	-2.542310	-0.466753
C	-0.846761	-3.551205	-0.313168
C	-2.555560	-0.086084	1.687789
C	-0.305439	-4.938635	0.043443
C	2.823484	2.277255	0.660715
C	1.263781	3.780870	0.293005
C	-2.166664	-1.144629	2.561340
C	-0.835892	-0.993059	2.751200
C	3.147981	3.471945	1.219542
C	0.283341	-4.992673	1.417909
C	1.545668	-5.281730	1.705025
H	-2.140673	0.602494	-1.309119
H	-0.127511	1.415031	-3.439139
H	-1.709318	0.733505	-3.698496
H	-2.109066	2.250424	0.279691
H	-0.623793	2.554007	1.142066
H	-1.809419	3.190585	-3.962802
H	-2.770525	2.728521	-2.567257
H	-1.171500	3.438859	-2.348509
H	0.913854	-2.539802	0.416355
H	0.897072	-2.783058	-1.332096
H	-1.418766	-3.611418	-1.240451
H	-1.532427	-3.211749	0.468530
H	-3.543854	0.121384	1.310723
H	0.435154	-5.257289	-0.695775
H	-1.128364	-5.656266	-0.020537
H	3.329328	1.328737	0.624829
H	0.365789	4.223904	-0.110867
H	-2.795352	-1.906168	2.991496
H	-0.110776	-1.541302	3.329516
H	4.031012	3.718687	1.786190
H	-0.400554	-4.762939	2.231626
H	1.906535	-5.303017	2.724408
H	2.267289	-5.514919	0.931235

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	1.426877
O1	C11	1.323145
O2	C14	1.345664
O2	C22	1.344049
O3	C11	1.198656
O4	C12	1.204457
N5	C10	1.461379
N5	C8	1.458064
N5	C12	1.358708
N6	C12	1.415716
N6	C19	1.374527
N6	C20	1.369462
N7	C23	1.369137
N7	C20	1.294173
C8	C11	1.528521
C8	C9	1.527182
C8	H26	1.096988
C9	C13	1.520888
C9	H27	1.090221
C9	H28	1.090175
C10	C14	1.484749
C10	H29	1.091324
C10	H30	1.087728
C13	H32	1.092284
C13	H33	1.090429
C13	H31	1.089392
C14	C17	1.354762
C15	C16	1.516863
C15	H35	1.092318
C15	H34	1.089685
C16	C18	1.531392
C16	H37	1.093810
C16	H36	1.091178
C17	C21	1.426481
C17	H38	1.077936
C18	C24	1.496242
C18	H39	1.093829
C18	H40	1.093752
C19	C23	1.358260
C19	H41	1.075571
C20	H42	1.079714
C21	C22	1.352765
C21	H43	1.077137
C22	H44	1.077410
C23	H45	1.077829
C24	C25	1.326446
C24	H46	1.087486
C25	H48	1.083450
C25	H47	1.081582

Total SCF energy

	Value	Units
Total Energy	-1164.99625560	Eh
Nuclear Repulsion	2352.33192833	Eh
Electronic Energy	-3517.32818392	Eh
One Electron Energy	-6261.03675771	Eh
Two Electron Energy	2743.70857379	Eh
Potential Energy	-2325.09481437	Eh
Kinetic Energy	1160.09855877	Eh
Virial Ratio	2.00422179
Dispersion correction	-0.027848871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.63018	7.18795	-1.44224
y	-14.91229	14.10066	-0.81164
z	-2.35858	3.21297	0.85438
μ [Debye]			4.73401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.9962556	Eh
Final Single Point Energy	-1165.02410447
Nuclear Repulsion	2352.33192833	Eh
Dispersion correction	-0.027848871	Eh

Report data

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