pefurazoate_CONF65_octanol

Title:	pefurazoate_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210993
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_CONF65_octanol
O	-0.096322	-1.097595	0.536312
O	-3.735814	0.431246	-0.070005
O	-1.785098	-0.893069	1.985232
O	0.396994	1.039877	-2.129698
N	-0.526108	1.555528	-0.110739
N	1.795210	1.319316	-0.375182
N	3.562530	2.054324	0.712731
C	-0.552095	1.078019	1.276054
C	-1.439727	1.914240	2.186680
C	-1.824839	1.764480	-0.754556
C	-0.915581	-0.408589	1.309413
C	0.505467	1.271850	-0.947560
C	-1.029814	3.377291	2.237047
C	-2.654078	0.533710	-0.877477
C	-0.319685	-2.507688	0.384276
C	0.759354	-3.054903	-0.519535
C	-2.552650	-0.581721	-1.643497
C	2.151102	-3.056154	0.113359
C	2.853792	0.541928	-0.784300
C	2.291034	2.223602	0.520134
C	-3.641169	-1.425240	-1.272730
C	-4.320365	-0.756005	-0.312379
C	3.925045	1.000403	-0.088277
C	3.182807	-3.619729	-0.810018
C	4.304263	-3.006892	-1.170390
H	0.459648	1.132368	1.682001
H	-2.491748	1.821225	1.914003
H	-1.355933	1.488955	3.187985
H	-1.644669	2.194283	-1.737199
H	-2.371362	2.521452	-0.192123
H	-1.680427	3.925188	2.918983
H	-0.008453	3.495046	2.603751
H	-1.093656	3.870016	1.265687
H	-1.308567	-2.666811	-0.050958
H	-0.297571	-2.995365	1.362336
H	0.764088	-2.501134	-1.463055
H	0.475859	-4.080855	-0.770179
H	-1.789224	-0.781598	-2.377970
H	2.113441	-3.664395	1.024270
H	2.440605	-2.048994	0.422408
H	2.745710	-0.248656	-1.507055
H	1.677798	2.995414	0.959066
H	-3.882801	-2.398117	-1.669393
H	-5.205522	-0.985812	0.258913
H	4.939082	0.633931	-0.119001
H	2.976470	-4.609981	-1.209639
H	5.013262	-3.470608	-1.844652
H	4.565527	-2.023137	-0.796486

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	1.435747
O1	C11	1.320454
O2	C14	1.353759
O2	C22	1.345366
O3	C11	1.203126
O4	C12	1.209557
N5	C8	1.466930
N5	C10	1.464535
N5	C12	1.358267
N6	C12	1.411845
N6	C19	1.375611
N6	C20	1.365711
N7	C23	1.372509
N7	C20	1.297093
C8	C11	1.530764
C8	C9	1.521971
C8	H26	1.091499
C9	C13	1.520225
C9	H28	1.091101
C9	H27	1.090758
C10	C14	1.489141
C10	H30	1.089966
C10	H29	1.087556
C13	H32	1.091566
C13	H33	1.091052
C13	H31	1.090195
C14	C17	1.356931
C15	C16	1.510180
C15	H35	1.093124
C15	H34	1.092079
C16	C18	1.528895
C16	H36	1.094035
C16	H37	1.093512
C17	C21	1.426137
C17	H38	1.078063
C18	C24	1.494877
C18	H39	1.095963
C18	H40	1.092563
C19	C23	1.357288
C19	H41	1.076606
C20	H42	1.079080
C21	C22	1.353313
C21	H43	1.078062
C22	H44	1.078280
C23	H45	1.078664
C24	C25	1.327818
C24	H46	1.087599
C25	H48	1.084360
C25	H47	1.082747

Solvation input


CPCM Dielectric	-0.03328220Eh
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	-1165.02367319	Eh
Nuclear Repulsion	2399.87146301	Eh
Electronic Energy	-3564.89513619	Eh
One Electron Energy	-6356.02215752	Eh
Two Electron Energy	2791.12702133	Eh
Potential Energy	-2325.06327952	Eh
Kinetic Energy	1160.03960634	Eh
Virial Ratio	2.00429646
Dispersion correction	-0.030632347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.80953	-5.96384	-1.15431
y	-7.58796	6.87405	-0.71391
z	3.73171	-3.54362	0.18810
μ [Debye]			3.48280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02367319	Eh
Final Single Point Energy	-1165.05430553
CPCM Dielectric	-0.0332822	Eh
Nuclear Repulsion	2399.87146301	Eh
Dispersion correction	-0.030632347	Eh

Report data

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