pefurazoate_CONF838_water

Title:	pefurazoate_CONF838_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210863
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_CONF838_water
O	-0.117762	-2.192458	-0.826978
O	-2.227121	2.315903	1.411477
O	-0.931673	-2.049090	-2.901690
O	1.050186	0.336609	-1.848807
N	-0.619724	0.363376	-0.328257
N	1.445246	1.425948	0.095106
N	3.355200	2.120359	0.948648
C	-1.474138	-0.330116	-1.289051
C	-1.981270	0.550766	-2.426512
C	-0.999723	0.236233	1.081825
C	-0.802017	-1.604120	-1.788428
C	0.616200	0.670036	-0.763103
C	-2.735390	1.775221	-1.933811
C	-2.249835	0.962813	1.407753
C	0.662472	-3.354782	-1.142114
C	1.548768	-3.655147	0.044519
C	-3.498524	0.525811	1.697600
C	2.499778	-2.512314	0.405826
C	1.142613	2.503337	0.902886
C	2.798984	1.256482	0.156512
C	-4.300182	1.691744	1.889025
C	-3.475653	2.745749	1.697767
C	2.331439	2.910571	1.411180
C	3.431013	-2.896538	1.509462
C	4.755131	-2.929738	1.416662
H	-2.352956	-0.662217	-0.726142
H	-1.162148	0.852888	-3.079572
H	-2.650932	-0.059267	-3.033611
H	-0.179822	0.554277	1.723069
H	-1.160045	-0.820170	1.304168
H	-3.151793	2.321607	-2.779496
H	-3.565900	1.501615	-1.280340
H	-2.091629	2.465424	-1.389638
H	1.263841	-3.164111	-2.033300
H	-0.002197	-4.194632	-1.352283
H	2.127174	-4.545506	-0.212874
H	0.937581	-3.922843	0.910734
H	-3.811624	-0.504099	1.763806
H	1.914539	-1.647195	0.732435
H	3.067449	-2.203779	-0.476818
H	0.149758	2.900819	1.015486
H	3.310558	0.479749	-0.389280
H	-5.348684	1.734630	2.134272
H	-3.622636	3.812946	1.737997
H	2.508418	3.736708	2.080633
H	2.961603	-3.173049	2.450156
H	5.372753	-3.220288	2.256880
H	5.272922	-2.662481	0.502144

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	1.434947
O1	C11	1.318610
O2	C14	1.353286
O2	C22	1.351133
O3	C11	1.205886
O4	C12	1.215842
N5	C10	1.465911
N5	C8	1.460849
N5	C12	1.345600
N6	C12	1.412531
N6	C19	1.380167
N6	C20	1.365685
N7	C23	1.373484
N7	C20	1.297359
C8	C9	1.525436
C8	C11	1.524536
C8	H26	1.095207
C9	C13	1.520112
C9	H28	1.090485
C9	H27	1.090287
C10	C14	1.482204
C10	H30	1.091388
C10	H29	1.088386
C13	H32	1.091619
C13	H31	1.089547
C13	H33	1.089464
C14	C17	1.354329
C15	C16	1.511237
C15	H34	1.091885
C15	H35	1.091469
C16	C18	1.530042
C16	H37	1.093407
C16	H36	1.092494
C17	C21	1.427830
C17	H38	1.078485
C18	C24	1.494269
C18	H39	1.094353
C18	H40	1.093849
C19	C23	1.355548
C19	H41	1.075375
C20	H42	1.078384
C21	C22	1.351797
C21	H43	1.077656
C22	H44	1.078022
C23	H45	1.077957
C24	C25	1.327781
C24	H46	1.087065
C25	H48	1.084379
C25	H47	1.082517

Solvation input


CPCM Dielectric	-0.04487395Eh
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	-1165.01987590	Eh
Nuclear Repulsion	2345.92721783	Eh
Electronic Energy	-3510.94709374	Eh
One Electron Energy	-6247.99497998	Eh
Two Electron Energy	2737.04788624	Eh
Potential Energy	-2325.06048658	Eh
Kinetic Energy	1160.04061068	Eh
Virial Ratio	2.00429232
Dispersion correction	-0.028467039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33216	-2.40779	-2.73994
y	-9.86293	9.30116	-0.56177
z	1.89735	0.22863	2.12598
μ [Debye]			8.92987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.0198759	Eh
Final Single Point Energy	-1165.04834294
CPCM Dielectric	-0.04487395	Eh
Nuclear Repulsion	2345.92721783	Eh
Dispersion correction	-0.028467039	Eh

Report data

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