pefurazoate_CONF62_water

Title:	pefurazoate_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435357
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_CONF62_water
O	-0.285599	-1.445247	-0.022018
O	-3.162597	-0.526805	-0.291167
O	-0.983629	-1.419412	2.108734
O	-0.172423	2.773441	-1.641509
N	-0.467670	1.304344	0.057634
N	1.655451	1.652619	-0.893982
N	3.819195	2.056882	-0.908808
C	0.070767	0.538179	1.174215
C	-0.127717	1.231635	2.518022
C	-1.916112	1.531499	0.031121
C	-0.475347	-0.886282	1.155710
C	0.266313	1.953122	-0.861721
C	0.432141	2.644858	2.517322
C	-2.629815	0.581547	-0.861529
C	-0.638289	-2.822735	-0.238263
C	0.594628	-3.697784	-0.296864
C	-2.829445	0.547535	-2.200940
C	1.434054	-3.742171	0.981596
C	2.274373	0.436102	-1.076778
C	2.637127	2.590749	-0.809546
C	-3.523995	-0.670261	-2.473657
C	-3.695852	-1.279210	-1.278470
C	3.603600	0.714301	-1.086981
C	2.284817	-2.530323	1.198920
C	2.368474	-1.832372	2.326350
H	1.147809	0.432045	1.032625
H	-1.177881	1.241983	2.814980
H	0.391904	0.634080	3.269281
H	-2.114532	2.554105	-0.281049
H	-2.296908	1.447344	1.048620
H	-0.127471	3.311234	1.859402
H	0.385352	3.070034	3.519257
H	1.478446	2.664998	2.203816
H	-1.159673	-2.845298	-1.194702
H	-1.328316	-3.165886	0.532035
H	1.221273	-3.401650	-1.143126
H	0.236517	-4.704377	-0.524926
H	-2.516790	1.296470	-2.910762
H	2.100512	-4.606771	0.901448
H	0.798145	-3.924449	1.851754
H	1.725683	-0.478719	-1.215508
H	2.421839	3.636600	-0.657230
H	-3.853790	-1.037694	-3.431653
H	-4.168849	-2.201661	-0.982766
H	4.416318	0.018690	-1.219803
H	2.900822	-2.230018	0.354227
H	3.034440	-0.983041	2.414576
H	1.781497	-2.083511	3.202143

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	1.438272
O1	C11	1.317380
O2	C22	1.351015
O2	C14	1.355586
O3	C11	1.204505
O4	C12	1.213871
N5	C12	1.343450
N5	C8	1.457284
N5	C10	1.466386
N6	C12	1.421635
N6	C20	1.360480
N6	C19	1.377096
N7	C20	1.300827
N7	C23	1.371405
C8	C9	1.525154
C8	C11	1.525671
C8	H26	1.091481
C9	H27	1.091392
C9	C13	1.520079
C9	H28	1.091544
C10	H30	1.089675
C10	H29	1.087448
C10	C14	1.486138
C13	H33	1.092449
C13	H32	1.089421
C13	H31	1.090908
C14	C17	1.354633
C15	H35	1.089610
C15	H34	1.089553
C15	C16	1.513020
C16	C18	1.530054
C16	H36	1.093864
C16	H37	1.092467
C17	H38	1.078195
C17	C21	1.428216
C18	C24	1.496530
C18	H40	1.093060
C18	H39	1.094588
C19	C23	1.358066
C19	H41	1.075734
C20	H42	1.078589
C21	C22	1.352341
C21	H43	1.077742
C22	H44	1.077999
C23	H45	1.077974
C24	C25	1.328621
C24	H46	1.087728
C25	H47	1.082893
C25	H48	1.083802

Solvation input


CPCM Dielectric	-0.04006002Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1165.01346724	Eh
Nuclear Repulsion	2422.59448654	Eh
Electronic Energy	-3587.60795378	Eh
One Electron Energy	-6401.58324511	Eh
Two Electron Energy	2813.97529133	Eh
Potential Energy	-2325.06550625	Eh
Kinetic Energy	1160.05203900	Eh
Virial Ratio	2.00427690
Dispersion correction	-0.032102233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.71735	-5.95312	-1.23577
y	-10.16755	8.22316	-1.94438
z	10.84172	-10.59029	0.25142
μ [Debye]			5.89070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01346724	Eh
Final Single Point Energy	-1165.04556948
CPCM Dielectric	-0.04006002	Eh
Nuclear Repulsion	2422.59448654	Eh
Dispersion correction	-0.032102233	Eh

Report data

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