pefurazoate_CONF493_gas

Title:	pefurazoate_CONF493_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435547
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF493_gas
O	-0.045884	-1.012521	0.842143
O	-2.100371	-0.630887	-1.679645
O	-1.351592	-0.425015	2.571633
O	0.565850	0.912401	-2.173534
N	-0.323972	1.517508	-0.166130
N	1.996493	1.528301	-0.524739
N	3.691565	2.599767	0.399280
C	-0.233309	1.283092	1.271124
C	-0.970330	2.340800	2.091193
C	-1.663168	1.579659	-0.747944
C	-0.646572	-0.145687	1.643420
C	0.700160	1.266687	-1.032046
C	-0.442399	2.462586	3.514505
C	-2.423540	0.302630	-0.763706
C	-0.244932	-2.419588	1.037721
C	1.079844	-3.128631	0.853351
C	-3.448043	-0.143566	0.004951
C	1.706025	-2.957055	-0.532568
C	3.139523	0.880915	-0.932582
C	2.405020	2.570717	0.266000
C	-3.769365	-1.447340	-0.472360
C	-2.914238	-1.682333	-1.494580
C	4.162821	1.544260	-0.335421
C	0.886460	-3.564375	-1.626442
C	0.321992	-2.887528	-2.618305
H	0.821570	1.335598	1.548257
H	-0.847018	3.300451	1.581968
H	-2.041685	2.133716	2.118530
H	-1.572514	1.980785	-1.757021
H	-2.241841	2.304782	-0.174923
H	0.620069	2.713204	3.522726
H	-0.967362	3.253969	4.048327
H	-0.578741	1.541151	4.076057
H	-0.980800	-2.753388	0.304457
H	-0.647123	-2.607807	2.033223
H	0.907548	-4.191627	1.048696
H	1.782863	-2.789749	1.618741
H	-3.912316	0.385073	0.821206
H	2.693208	-3.428925	-0.519255
H	1.874843	-1.898248	-0.735940
H	3.111230	0.032796	-1.593522
H	1.711735	3.288519	0.678048
H	-4.530690	-2.113094	-0.102455
H	-2.771925	-2.521921	-2.154353
H	5.216544	1.325409	-0.395236
H	0.757257	-4.643298	-1.581257
H	-0.251262	-3.389748	-3.386976
H	0.410346	-1.811477	-2.702181

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	C11	1.324489
O1	C15	1.434471
O2	C14	1.347159
O2	C22	1.342448
O3	C11	1.198606
O4	C12	1.202727
N5	C8	1.459065
N5	C10	1.461443
N5	C12	1.364393
N6	C19	1.375486
N6	C12	1.416433
N6	C20	1.370691
N7	C23	1.369658
N7	C20	1.293756
C8	H26	1.091938
C8	C9	1.527894
C8	C11	1.533232
C9	H27	1.093365
C9	H28	1.091528
C9	C13	1.522945
C10	C14	1.486344
C10	H29	1.089659
C10	H30	1.090421
C13	H32	1.089421
C13	H33	1.087645
C13	H31	1.091657
C14	C17	1.356293
C15	H35	1.090050
C15	H34	1.091146
C15	C16	1.513858
C16	C18	1.530462
C16	H37	1.093114
C16	H36	1.094443
C17	C21	1.425097
C17	H38	1.077627
C18	H39	1.094243
C18	H40	1.091298
C18	C24	1.495689
C19	H41	1.075615
C19	C23	1.357854
C20	H42	1.079661
C21	C22	1.353291
C21	H43	1.076882
C22	H44	1.077247
C23	H45	1.077871
C24	H46	1.087571
C24	C25	1.326853
C25	H48	1.082925
C25	H47	1.082451

Total SCF energy

	Value	Units
Total Energy	-1164.99525511	Eh
Nuclear Repulsion	2421.51170457	Eh
Electronic Energy	-3586.50695968	Eh
One Electron Energy	-6399.41652798	Eh
Two Electron Energy	2812.90956830	Eh
Potential Energy	-2325.07844819	Eh
Kinetic Energy	1160.08319308	Eh
Virial Ratio	2.00423423
Dispersion correction	-0.030918730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.26730	0.33598	-0.93132
y	-8.14752	7.48070	-0.66682
z	7.85340	-7.44512	0.40828
μ [Debye]			3.09086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99525511	Eh
Final Single Point Energy	-1165.02617384
Nuclear Repulsion	2421.51170457	Eh
Dispersion correction	-0.030918730	Eh

Report data

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