pefurazoate_CONF417_gas

Title:	pefurazoate_CONF417_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211199
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_CONF417_gas
O	0.602333	-2.261469	0.974010
O	-4.090133	0.722019	0.067876
O	-0.252113	-2.074459	-1.087606
O	-0.503281	2.479308	-1.962012
N	-0.769061	0.601800	-0.717340
N	1.342525	1.597377	-0.964488
N	3.438819	0.916721	-0.884789
C	-0.335174	-0.186186	0.422476
C	-1.314243	-0.147322	1.605382
C	-2.102882	0.391479	-1.283361
C	-0.008084	-1.613314	-0.005697
C	-0.048012	1.614553	-1.257623
C	-1.484040	1.252427	2.176259
C	-3.181874	1.282057	-0.765489
C	1.057290	-3.599527	0.730467
C	2.347889	-3.639819	-0.066769
C	-3.490939	2.587995	-0.961143
C	3.501153	-2.846360	0.553862
C	2.095471	2.693052	-0.616621
C	2.217314	0.559561	-1.129791
C	-4.659614	2.845282	-0.186726
C	-4.974003	1.674800	0.413043
C	3.376555	2.242166	-0.551802
C	3.858330	-3.328945	1.923147
C	3.761196	-2.610599	3.033922
H	0.595183	0.245337	0.796690
H	-2.280459	-0.568833	1.325315
H	-0.912712	-0.802755	2.379345
H	-2.378128	-0.648992	-1.118679
H	-2.023003	0.513011	-2.363159
H	-0.533399	1.642733	2.544164
H	-1.872588	1.959632	1.444666
H	-2.178093	1.237842	3.015662
H	0.277503	-4.174253	0.227274
H	1.206621	-4.016345	1.725637
H	2.169286	-3.300501	-1.088806
H	2.631202	-4.694252	-0.148403
H	-2.946629	3.280292	-1.579590
H	3.271476	-1.778954	0.578238
H	4.370051	-2.946213	-0.102953
H	1.653835	3.659188	-0.446536
H	1.900324	-0.410826	-1.480478
H	-5.193910	3.776203	-0.096417
H	-5.769697	1.378610	1.076106
H	4.260425	2.799714	-0.287652
H	4.214214	-4.354468	1.990629
H	4.035905	-3.014347	3.998989
H	3.413820	-1.584814	3.016273

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	1.434119
O1	C11	1.323835
O2	C14	1.353911
O2	C22	1.344678
O3	C11	1.201138
O4	C12	1.204672
N5	C10	1.464136
N5	C8	1.452019
N5	C12	1.355539
N6	C12	1.421202
N6	C19	1.374206
N6	C20	1.367349
N7	C23	1.368050
N7	C20	1.296018
C8	C9	1.536019
C8	C11	1.525455
C8	H26	1.091702
C9	C13	1.521193
C9	H28	1.090797
C9	H27	1.090726
C10	C14	1.491826
C10	H30	1.089548
C10	H29	1.088789
C13	H31	1.091518
C13	H33	1.089275
C13	H32	1.089191
C14	C17	1.356199
C15	C16	1.517516
C15	H34	1.091596
C15	H35	1.089220
C16	C18	1.531267
C16	H37	1.094879
C16	H36	1.091602
C17	C21	1.425384
C17	H38	1.076116
C18	C24	1.495127
C18	H40	1.093783
C18	H39	1.092109
C19	C23	1.359660
C19	H41	1.075821
C20	H42	1.079405
C21	C22	1.352254
C21	H43	1.077145
C22	H44	1.077270
C23	H45	1.077897
C24	C25	1.326377
C24	H46	1.087614
C25	H48	1.083151
C25	H47	1.081588

Total SCF energy

	Value	Units
Total Energy	-1164.99989298	Eh
Nuclear Repulsion	2320.04841732	Eh
Electronic Energy	-3485.04831031	Eh
One Electron Energy	-6196.48082134	Eh
Two Electron Energy	2711.43251103	Eh
Potential Energy	-2325.06956257	Eh
Kinetic Energy	1160.06966959	Eh
Virial Ratio	2.00424994
Dispersion correction	-0.028079949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.15011	-7.89576	-0.74566
y	-11.30117	10.70494	-0.59623
z	14.66680	-13.34104	1.32576
μ [Debye]			4.15265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99989298	Eh
Final Single Point Energy	-1165.02797293
Nuclear Repulsion	2320.04841732	Eh
Dispersion correction	-0.028079949	Eh

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