pefurazoate_CONF1643_octanol

Title:	pefurazoate_CONF1643_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211054
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_CONF1643_octanol
O	0.028433	-1.668322	0.766294
O	-2.537873	0.209858	-1.814412
O	0.161310	-0.870223	-1.311830
O	-0.398838	3.801083	-1.051225
N	-0.377439	1.684604	-0.226856
N	1.566336	2.685773	-1.109963
N	3.608867	3.447177	-1.422727
C	0.354031	0.670808	0.526123
C	0.073785	0.744006	2.028860
C	-1.831909	1.708543	-0.045966
C	0.148850	-0.702216	-0.118138
C	0.187665	2.771832	-0.795529
C	0.346871	2.127163	2.598553
C	-2.473180	0.447703	-0.486435
C	-0.189581	-3.006692	0.290472
C	-0.673899	-3.844182	1.452029
C	-3.023967	-0.588333	0.193151
C	0.297693	-3.979045	2.628173
C	2.265777	1.677461	-1.740400
C	2.429688	3.732419	-0.963679
C	-3.444876	-1.534207	-0.789099
C	-3.114287	-0.994730	-1.985098
C	3.516877	2.172562	-1.919787
C	1.574593	-4.670571	2.268162
C	1.928331	-5.873765	2.704483
H	1.422952	0.867041	0.410533
H	-0.944780	0.429629	2.263734
H	0.732069	0.025837	2.518849
H	-2.232337	2.551916	-0.605161
H	-2.083651	1.884612	1.001678
H	0.240205	2.113513	3.683427
H	1.363925	2.458649	2.377860
H	-0.339897	2.886224	2.220484
H	0.739378	-3.391904	-0.136726
H	-0.939862	-2.997558	-0.501909
H	-0.899938	-4.837253	1.055041
H	-1.621677	-3.435603	1.813383
H	-3.118263	-0.670969	1.264087
H	-0.204504	-4.533717	3.424205
H	0.518703	-2.988114	3.035681
H	1.812848	0.745083	-2.029805
H	2.132850	4.658606	-0.497556
H	-3.923843	-2.485374	-0.623386
H	-3.233982	-1.333925	-3.001595
H	4.355014	1.682721	-2.389635
H	2.247611	-4.142437	1.597917
H	2.860988	-6.335102	2.404965
H	1.300382	-6.445321	3.379299

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	1.437070
O1	C11	1.315325
O2	C14	1.350658
O2	C22	1.346261
O3	C11	1.205522
O4	C12	1.211909
N5	C10	1.465871
N5	C8	1.459386
N5	C12	1.350850
N6	C12	1.416689
N6	C19	1.379624
N6	C20	1.364640
N7	C23	1.371194
N7	C20	1.297132
C8	C11	1.530479
C8	C9	1.530397
C8	H26	1.092914
C9	C13	1.520608
C9	H27	1.091546
C9	H28	1.090502
C10	C14	1.481539
C10	H30	1.091757
C10	H29	1.088265
C13	H32	1.092240
C13	H33	1.091220
C13	H31	1.090191
C14	C17	1.355940
C15	C16	1.511677
C15	H34	1.092635
C15	H35	1.091271
C16	C18	1.531500
C16	H37	1.093525
C16	H36	1.093107
C17	C21	1.427115
C17	H38	1.078251
C18	C24	1.496091
C18	H40	1.094008
C18	H39	1.092488
C19	C23	1.357408
C19	H41	1.076210
C20	H42	1.078520
C21	C22	1.353048
C21	H43	1.077770
C22	H44	1.078261
C23	H45	1.078506
C24	C25	1.327849
C24	H46	1.086788
C25	H48	1.084607
C25	H47	1.082770

Solvation input


CPCM Dielectric	-0.03650336Eh
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	-1165.02496768	Eh
Nuclear Repulsion	2326.96672821	Eh
Electronic Energy	-3491.99169589	Eh
One Electron Energy	-6209.94714120	Eh
Two Electron Energy	2717.95544530	Eh
Potential Energy	-2325.05779010	Eh
Kinetic Energy	1160.03282242	Eh
Virial Ratio	2.00430345
Dispersion correction	-0.027955399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08533	-1.45755	-1.54288
y	-21.77487	18.90190	-2.87298
z	21.20893	-18.86123	2.34770
μ [Debye]			10.21352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02496768	Eh
Final Single Point Energy	-1165.05292308
CPCM Dielectric	-0.03650336	Eh
Nuclear Repulsion	2326.96672821	Eh
Dispersion correction	-0.027955399	Eh

Report data

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