pefurazoate_CONF186_water

Title:	pefurazoate_CONF186_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210935
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_CONF186_water
O	-0.037775	-1.038553	0.645886
O	-3.696650	0.376153	-0.009868
O	-1.714780	-0.831556	2.107720
O	0.403214	0.955834	-2.074936
N	-0.503046	1.569533	-0.075796
N	1.819156	1.304966	-0.351961
N	3.954621	0.802095	-0.143573
C	-0.521008	1.142211	1.329010
C	-1.421302	1.991524	2.212892
C	-1.808226	1.732917	-0.719641
C	-0.857765	-0.348665	1.411042
C	0.520994	1.239715	-0.902726
C	-1.037395	3.461986	2.218109
C	-2.608310	0.479729	-0.814257
C	-0.229938	-2.454188	0.495019
C	0.816815	-2.938110	-0.480447
C	-2.474417	-0.656622	-1.542978
C	2.227209	-2.889340	0.088759
C	2.341130	2.195532	0.563754
C	2.845584	0.498161	-0.746245
C	-3.544424	-1.515864	-1.154126
C	-4.249344	-0.836509	-0.220676
C	3.652129	1.866833	0.671219
C	3.323417	-3.199157	-0.879260
C	3.184588	-3.508311	-2.164500
H	0.489837	1.228884	1.732236
H	-2.472201	1.872936	1.945960
H	-1.326195	1.598856	3.225956
H	-1.643606	2.152402	-1.709167
H	-2.369589	2.486492	-0.168475
H	-0.004986	3.605128	2.541297
H	-1.148490	3.931756	1.240561
H	-1.672340	4.010632	2.913057
H	-1.236144	-2.640698	0.115257
H	-0.132781	-2.946551	1.465578
H	0.742332	-2.345961	-1.397886
H	0.563647	-3.964421	-0.756450
H	-1.700573	-0.863276	-2.263973
H	2.301440	-3.585892	0.931191
H	2.431990	-1.905975	0.524411
H	1.766684	2.991454	1.005790
H	2.715376	-0.291304	-1.470243
H	-3.756796	-2.506333	-1.522080
H	-5.133154	-1.071001	0.350146
H	4.398501	2.345080	1.284551
H	4.325584	-3.158639	-0.462575
H	4.048288	-3.719209	-2.781896
H	2.219964	-3.574068	-2.652910

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	1.436562
O1	C11	1.316736
O2	C14	1.357296
O2	C22	1.349244
O3	C11	1.205412
O4	C12	1.211832
N5	C8	1.468471
N5	C10	1.464488
N5	C12	1.356927
N6	C12	1.411674
N6	C19	1.379891
N6	C20	1.363799
N7	C23	1.374429
N7	C20	1.298288
C8	C11	1.530636
C8	C9	1.520891
C8	H26	1.091747
C9	C13	1.519760
C9	H27	1.090736
C9	H28	1.090657
C10	C14	1.489821
C10	H30	1.089398
C10	H29	1.087304
C13	H31	1.091242
C13	H32	1.090241
C13	H33	1.089551
C14	C17	1.356560
C15	C16	1.510432
C15	H35	1.092632
C15	H34	1.091538
C16	C18	1.521705
C16	H36	1.094478
C16	H37	1.092514
C17	C21	1.426330
C17	H38	1.077671
C18	C24	1.494898
C18	H39	1.095622
C18	H40	1.094867
C19	C23	1.355843
C19	H41	1.076511
C20	H42	1.079065
C21	C22	1.352688
C21	H43	1.077739
C22	H44	1.077935
C23	H45	1.077946
C24	C25	1.329169
C24	H46	1.086097
C25	H48	1.083221
C25	H47	1.082420

Solvation input


CPCM Dielectric	-0.04005483Eh
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	-1165.01614202	Eh
Nuclear Repulsion	2414.47019791	Eh
Electronic Energy	-3579.48633993	Eh
One Electron Energy	-6385.55078713	Eh
Two Electron Energy	2806.06444720	Eh
Potential Energy	-2325.04703451	Eh
Kinetic Energy	1160.03089249	Eh
Virial Ratio	2.00429751
Dispersion correction	-0.031026717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.24780	-4.49904	-1.25124
y	-5.41757	5.82440	0.40683
z	3.89479	-2.89057	1.00422
μ [Debye]			4.20710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01614202	Eh
Final Single Point Energy	-1165.04716874
CPCM Dielectric	-0.04005483	Eh
Nuclear Repulsion	2414.47019791	Eh
Dispersion correction	-0.031026717	Eh

Report data

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