esprocarb_CONF61_octanol

Title:	esprocarb_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368024
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF61_octanol
S	-0.473753	1.758423	0.315419
O	0.421524	-0.324703	1.665979
N	1.875465	0.533749	0.144223
C	2.962309	-0.365685	0.565609
C	3.265771	-1.429302	-0.501509
C	4.185271	0.440018	0.993350
C	4.410303	-2.337064	-0.059374
C	2.033779	-2.271803	-0.814262
C	2.110421	1.446672	-0.969015
C	0.700043	0.479753	0.794003
C	1.521489	0.999964	-2.299036
C	-1.939587	1.281250	1.283110
C	-2.886597	0.407246	0.517663
C	-3.981647	0.969653	-0.133138
C	-2.690540	-0.970221	0.432523
C	-4.863793	0.176295	-0.854192
C	-3.570952	-1.764233	-0.287549
C	-4.660703	-1.194116	-0.933616
H	2.596262	-0.887472	1.449601
H	3.585562	-0.919460	-1.418291
H	3.893820	1.269245	1.639265
H	4.868766	-0.186146	1.564699
H	4.747584	0.845808	0.150883
H	4.567027	-3.133624	-0.788783
H	5.356215	-1.803989	0.038242
H	4.194043	-2.812965	0.900701
H	1.189439	-1.676487	-1.162878
H	2.256552	-3.000718	-1.595597
H	1.704802	-2.828030	0.067053
H	1.749321	2.445341	-0.710339
H	3.187260	1.562917	-1.077599
H	1.691410	1.775692	-3.047121
H	1.989643	0.085385	-2.660908
H	0.446648	0.831710	-2.238790
H	-2.416531	2.225564	1.547398
H	-1.604352	0.817536	2.209517
H	-4.147876	2.039182	-0.072711
H	-1.845685	-1.425522	0.933396
H	-5.712568	0.629779	-1.350502
H	-3.407163	-2.833221	-0.341608
H	-5.349155	-1.815415	-1.492234

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	C10	1.800510
S1	C12	1.820107
O2	C10	1.218632
N3	C4	1.472337
N3	C9	1.458743
N3	C10	1.344153
C4	C6	1.525698
C4	H19	1.089814
C4	C5	1.536916
C5	C7	1.526260
C5	H20	1.096674
C5	C8	1.524935
C6	H23	1.091152
C6	H21	1.090765
C6	H22	1.088892
C7	H26	1.093158
C7	H25	1.090159
C7	H24	1.091379
C8	H28	1.091526
C8	H29	1.092854
C8	H27	1.090341
C9	H31	1.088525
C9	H30	1.092999
C9	C11	1.521626
C11	H32	1.090990
C11	H34	1.089597
C11	H33	1.089300
C12	H36	1.088872
C12	H35	1.090437
C12	C13	1.498873
C13	C15	1.393952
C13	C14	1.392472
C14	H37	1.084055
C14	C16	1.388351
C15	C17	1.387114
C15	H38	1.082568
C16	C18	1.387653
C16	H39	1.082770
C17	C18	1.389242
C17	H40	1.082813
C18	H41	1.082605

Solvation input


CPCM Dielectric	-0.01915015Eh
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	-1113.73792413	Eh
Nuclear Repulsion	1497.33479932	Eh
Electronic Energy	-2611.07272345	Eh
One Electron Energy	-4495.14587261	Eh
Two Electron Energy	1884.07314916	Eh
Potential Energy	-2223.37652426	Eh
Kinetic Energy	1109.63860013	Eh
Virial Ratio	2.00369429
Dispersion correction	-0.020015190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.06197	-21.09622	0.96575
y	-8.31748	8.83639	0.51891
z	-7.30926	6.29224	-1.01701
μ [Debye]			3.80103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73792413	Eh
Final Single Point Energy	-1113.75793932
CPCM Dielectric	-0.01915015	Eh
Nuclear Repulsion	1497.33479932	Eh
Dispersion correction	-0.020015190	Eh

Report data

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