pefurazoate_CONF886_octanol

Title:	pefurazoate_CONF886_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435426
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_CONF886_octanol
O	0.929440	-1.853621	1.757506
O	-1.133638	-0.138856	-1.774605
O	1.220126	-1.206098	-0.363827
O	2.753999	2.234415	0.233171
N	0.645592	1.390946	0.275036
N	1.346154	2.878747	-1.414281
N	1.487954	4.568040	-2.819426
C	0.983482	0.468041	1.349368
C	0.148767	0.667088	2.615161
C	-0.771781	1.544557	-0.047629
C	1.023501	-0.953022	0.795613
C	1.641832	2.140686	-0.240177
C	0.242954	2.086060	3.153856
C	-1.424317	0.302648	-0.533592
C	1.051132	-3.245781	1.420971
C	-0.267288	-3.844775	0.976674
C	-2.316772	-0.534193	0.051197
C	-1.357408	-3.739722	2.031934
C	0.780334	2.450899	-2.596566
C	1.771434	4.157997	-1.621352
C	-2.584335	-1.565551	-0.898220
C	-1.830461	-1.273368	-1.981788
C	0.880578	3.508388	-3.441904
C	-2.656646	-4.394714	1.685669
C	-2.956645	-5.026793	0.556563
H	2.020450	0.673834	1.630078
H	-0.894196	0.384264	2.458159
H	0.531028	-0.017229	3.371830
H	-0.900403	2.359287	-0.757505
H	-1.305123	1.860765	0.850151
H	1.277226	2.360328	3.367523
H	-0.157595	2.832896	2.466785
H	-0.319189	2.172694	4.083931
H	1.400506	-3.719399	2.338822
H	1.820692	-3.383815	0.660170
H	-0.067208	-4.896484	0.750864
H	-0.591625	-3.381879	0.041553
H	-2.740324	-0.429102	1.037546
H	-1.561500	-2.688560	2.261334
H	-0.999810	-4.169330	2.975449
H	0.402575	1.454285	-2.740445
H	2.258166	4.731547	-0.848237
H	-3.239768	-2.412522	-0.778855
H	-1.698834	-1.754540	-2.937802
H	0.554518	3.560678	-4.468813
H	-3.418413	-4.328714	2.457764
H	-3.935059	-5.466856	0.409084
H	-2.256223	-5.134981	-0.262686

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	1.437419
O1	C11	1.321047
O2	C14	1.348901
O2	C22	1.347444
O3	C11	1.202917
O4	C12	1.212336
N5	C8	1.456061
N5	C12	1.349092
N5	C10	1.461730
N6	C12	1.417984
N6	C20	1.363900
N6	C19	1.378769
N7	C23	1.370856
N7	C20	1.297643
C8	C11	1.525669
C8	H26	1.093824
C8	C9	1.529248
C9	H28	1.089477
C9	C13	1.520705
C9	H27	1.091976
C10	H29	1.088234
C10	C14	1.484689
C10	H30	1.091078
C13	H31	1.091144
C13	H32	1.090995
C13	H33	1.090206
C14	C17	1.356008
C15	H34	1.090333
C15	H35	1.090914
C15	C16	1.514736
C16	H36	1.094127
C16	C18	1.520846
C16	H37	1.092666
C17	C21	1.427124
C17	H38	1.078575
C18	H39	1.095089
C18	H40	1.096659
C18	C24	1.495638
C19	H41	1.075473
C19	C23	1.357545
C20	H42	1.078691
C21	C22	1.351968
C21	H43	1.077590
C22	H44	1.078339
C23	H45	1.078699
C24	H46	1.086635
C24	C25	1.328309
C25	H48	1.083266
C25	H47	1.082912

Solvation input


CPCM Dielectric	-0.03595346Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1165.02477791	Eh
Nuclear Repulsion	2351.73663743	Eh
Electronic Energy	-3516.76141535	Eh
One Electron Energy	-6259.88962022	Eh
Two Electron Energy	2743.12820487	Eh
Potential Energy	-2325.06581461	Eh
Kinetic Energy	1160.04103670	Eh
Virial Ratio	2.00429618
Dispersion correction	-0.029196581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.10023	10.80412	-2.29611
y	-18.26720	16.08172	-2.18548
z	17.20434	-14.93081	2.27353
μ [Debye]			9.91541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02477791	Eh
Final Single Point Energy	-1165.05397449
CPCM Dielectric	-0.03595346	Eh
Nuclear Repulsion	2351.73663743	Eh
Dispersion correction	-0.029196581	Eh

Report data

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