pefurazoate_CONF26_gas

Title:	pefurazoate_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435582
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_CONF26_gas
O	-1.043543	-1.236838	-0.696541
O	-2.980905	0.114101	1.092596
O	-1.303000	-1.166897	-2.925087
O	1.377262	0.339206	-1.280240
N	-0.488817	1.364364	-0.515820
N	1.532742	1.474018	0.684232
N	2.531823	2.835750	2.102123
C	-1.219363	0.894308	-1.688585
C	-0.850024	1.638898	-2.970301
C	-1.274994	1.783844	0.646293
C	-1.162061	-0.625789	-1.866112
C	0.815194	1.005692	-0.447896
C	-1.016729	3.144524	-2.834090
C	-1.803196	0.658504	1.459769
C	-1.053266	-2.664324	-0.606328
C	0.225891	-3.138205	0.054406
C	-1.293637	-0.010436	2.521755
C	1.449122	-3.077529	-0.861200
C	2.372361	0.695687	1.445438
C	1.689381	2.760186	1.120909
C	-2.223791	-1.049065	2.819422
C	-3.224108	-0.920161	1.917436
C	2.957395	1.555063	2.322696
C	2.716131	-3.381333	-0.127703
C	3.762386	-2.566862	-0.063815
H	-2.274358	1.111305	-1.485757
H	0.167813	1.392945	-3.271154
H	-1.498969	1.267357	-3.763551
H	-2.091349	2.408261	0.279623
H	-0.679561	2.421218	1.292390
H	-0.799868	3.639752	-3.779804
H	-2.036630	3.416213	-2.552941
H	-0.342714	3.566311	-2.087890
H	-1.185553	-3.111974	-1.592729
H	-1.916358	-2.923349	0.009240
H	0.068417	-4.168125	0.389020
H	0.395151	-2.548128	0.959609
H	-0.365005	0.206544	3.025092
H	1.529977	-2.096498	-1.328751
H	1.313488	-3.799607	-1.673717
H	2.464123	-0.367249	1.294622
H	1.184477	3.593026	0.654138
H	-2.160688	-1.781604	3.606546
H	-4.145664	-1.456172	1.761667
H	3.666864	1.322092	3.100084
H	2.762028	-4.338689	0.386088
H	4.659003	-2.834419	0.479174
H	3.763904	-1.607530	-0.568105

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	1.324886
O1	C15	1.430367
O2	C14	1.348402
O2	C22	1.345068
O3	C11	1.197535
O4	C12	1.205372
N5	C8	1.459461
N5	C10	1.464426
N5	C12	1.354143
N6	C20	1.367279
N6	C19	1.374843
N6	C12	1.419830
N7	C23	1.367451
N7	C20	1.295453
C8	H26	1.096012
C8	C9	1.527620
C8	C11	1.531501
C9	C13	1.520938
C9	H28	1.090146
C9	H27	1.089494
C10	C14	1.485642
C10	H30	1.085462
C10	H29	1.091228
C13	H31	1.089337
C13	H32	1.092272
C13	H33	1.090420
C14	C17	1.354602
C15	H35	1.091305
C15	H34	1.091273
C15	C16	1.515709
C16	H37	1.093724
C16	H36	1.094303
C16	C18	1.529153
C17	H38	1.078325
C17	C21	1.425673
C18	H39	1.089754
C18	H40	1.095435
C18	C24	1.495201
C19	H41	1.077496
C19	C23	1.360284
C20	H42	1.080012
C21	H43	1.077107
C21	C22	1.353081
C22	H44	1.077422
C23	H45	1.077940
C24	C25	1.327439
C24	H46	1.087483
C25	H47	1.081825
C25	H48	1.083803

Total SCF energy

	Value	Units
Total Energy	-1164.99556583	Eh
Nuclear Repulsion	2414.70899231	Eh
Electronic Energy	-3579.70455814	Eh
One Electron Energy	-6385.72362713	Eh
Two Electron Energy	2806.01906899	Eh
Potential Energy	-2325.08720470	Eh
Kinetic Energy	1160.09163887	Eh
Virial Ratio	2.00422719
Dispersion correction	-0.030675621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.29944	-3.69981	-1.40037
y	-6.39345	6.02044	-0.37301
z	-4.61563	5.31189	0.69626
μ [Debye]			4.08665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99556583	Eh
Final Single Point Energy	-1165.02624145
Nuclear Repulsion	2414.70899231	Eh
Dispersion correction	-0.030675621	Eh

Report data

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