pyributicarb_CONF49_octanol

Title:	pyributicarb_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434459
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF49_octanol
S	-2.533403	1.274838	-0.334320
O	-0.212692	0.018714	-0.454217
O	-0.677559	-5.554896	0.153878
N	-1.811255	-1.112231	0.572873
N	-1.170959	-3.329406	0.359994
C	2.360343	4.122865	0.247820
C	1.651829	3.158787	-0.698117
C	1.359314	4.663106	1.276268
C	2.974150	5.309941	-0.491437
C	3.483373	3.373018	0.975695
C	0.997327	2.042679	-0.172386
C	1.633424	3.327580	-2.080405
C	0.358410	1.149049	-1.007808
C	0.992146	2.413949	-2.909254
C	0.343435	1.310968	-2.381581
C	-1.488121	0.029104	-0.054721
C	-0.861797	-2.134774	0.844455
C	-3.195898	-1.361619	0.945283
C	0.256805	-1.892379	1.616921
C	1.100612	-2.970783	1.868618
C	-0.374281	-4.343536	0.619935
C	0.797514	-4.219306	1.373086
C	-1.863436	-5.705613	-0.612335
H	1.854759	5.358361	1.957527
H	0.541113	5.199895	0.792106
H	0.922237	3.870610	1.885436
H	2.223342	5.900223	-1.020473
H	3.462555	5.974300	0.223640
H	3.732048	5.001086	-1.213872
H	4.217730	2.975865	0.272002
H	4.008132	4.043318	1.660167
H	3.103404	2.537091	1.565303
H	0.983106	1.859921	0.895554
H	2.125394	4.175499	-2.536166
H	0.997708	2.569043	-3.980466
H	-0.159371	0.594735	-3.018443
H	-3.837056	-1.425356	0.067063
H	-3.563315	-0.564440	1.588586
H	-3.251578	-2.300242	1.487996
H	0.462303	-0.913991	2.026505
H	1.989749	-2.828945	2.468762
H	1.429386	-5.076670	1.560469
H	-2.755049	-5.440679	-0.041732
H	-1.913167	-6.759024	-0.878267
H	-1.838207	-5.108833	-1.525657

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C16	1.650043
O2	C16	1.336572
O2	C13	1.382128
O3	C21	1.332884
O3	C23	1.419895
N4	C18	1.455376
N4	C16	1.341989
N4	C17	1.421556
N5	C17	1.325681
N5	C21	1.315570
C6	C10	1.534037
C6	C8	1.533501
C6	C9	1.527223
C6	C7	1.525200
C7	C12	1.392677
C7	C11	1.396590
C8	H24	1.092227
C8	H26	1.090950
C8	H25	1.091791
C9	H28	1.091443
C9	H29	1.091656
C9	H27	1.091799
C10	H31	1.092326
C10	H30	1.091877
C10	H32	1.091232
C11	H33	1.083558
C11	C13	1.380116
C12	C14	1.390306
C12	H34	1.081073
C13	C15	1.383363
C14	H35	1.082396
C14	C15	1.384136
C15	H36	1.082311
C17	C19	1.380844
C18	H38	1.088269
C18	H39	1.085657
C18	H37	1.089227
C19	H40	1.080385
C19	C20	1.392234
C20	C22	1.377037
C20	H41	1.082061
C21	C22	1.398490
C22	H42	1.081410
C23	H44	1.087597
C23	H45	1.091302
C23	H43	1.091216

Solvation input


CPCM Dielectric	-0.02345220Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1357.41776897	Eh
Nuclear Repulsion	2049.18601705	Eh
Electronic Energy	-3406.60378602	Eh
One Electron Energy	-5926.05872619	Eh
Two Electron Energy	2519.45494017	Eh
Potential Energy	-2709.90768808	Eh
Kinetic Energy	1352.48991911	Eh
Virial Ratio	2.00364354
Dispersion correction	-0.021408612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.61583	-12.39342	1.22241
y	17.70610	-18.77754	-1.07144
z	4.35159	-3.47285	0.87874
μ [Debye]			4.69681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41776897	Eh
Final Single Point Energy	-1357.43917758
CPCM Dielectric	-0.0234522	Eh
Nuclear Repulsion	2049.18601705	Eh
Dispersion correction	-0.021408612	Eh

Report data

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