esprocarb_CONF50_octanol

Title:	esprocarb_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368035
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_CONF50_octanol
S	-0.429077	1.495045	0.903883
O	0.372950	-1.016788	0.936238
N	1.753361	0.407089	-0.161177
C	2.674963	-0.658195	-0.599545
C	3.465182	-1.276514	0.567019
C	1.991279	-1.681522	-1.502934
C	4.501623	-2.267614	0.044017
C	4.151478	-0.202219	1.403301
C	2.032285	1.752612	-0.646797
C	0.651047	0.099148	0.537275
C	1.492150	2.006219	-2.042830
C	-1.856868	0.641242	1.643614
C	-2.861073	0.193174	0.624495
C	-2.810952	-1.083436	0.068942
C	-3.864286	1.065454	0.206879
C	-3.737341	-1.474005	-0.887994
C	-4.793118	0.675260	-0.746878
C	-4.729883	-0.596185	-1.301112
H	3.405291	-0.133187	-1.222018
H	2.772754	-1.825518	1.210164
H	1.401815	-2.412616	-0.952530
H	1.333347	-1.183121	-2.216236
H	2.736513	-2.225209	-2.082965
H	5.178982	-1.796809	-0.673604
H	5.110925	-2.649328	0.865118
H	4.047555	-3.130687	-0.443281
H	4.705027	-0.654474	2.228401
H	4.867900	0.369043	0.806903
H	3.443095	0.502145	1.841450
H	1.647257	2.492804	0.055651
H	3.114310	1.886961	-0.632036
H	0.410430	1.875410	-2.081384
H	1.718447	3.027146	-2.352906
H	1.942932	1.332163	-2.772686
H	-2.294800	1.381421	2.315557
H	-1.495015	-0.181139	2.259330
H	-2.045769	-1.779504	0.385385
H	-3.921147	2.059724	0.635097
H	-3.683975	-2.469704	-1.309950
H	-5.568078	1.364955	-1.056632
H	-5.453180	-0.902524	-2.046002

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	1.802664
S1	C12	1.820651
O2	C10	1.217301
N3	C9	1.457415
N3	C4	1.475245
N3	C10	1.340805
C4	C6	1.526674
C4	C5	1.538712
C4	H19	1.093840
C5	C8	1.524624
C5	C7	1.526440
C5	H20	1.092931
C6	H23	1.089681
C6	H22	1.090907
C6	H21	1.088536
C7	H25	1.091403
C7	H24	1.093367
C7	H26	1.090198
C8	H29	1.090830
C8	H28	1.093294
C8	H27	1.091669
C9	C11	1.518213
C9	H31	1.090434
C9	H30	1.090671
C11	H33	1.090711
C11	H34	1.090984
C11	H32	1.090282
C12	C13	1.499265
C12	H35	1.091401
C12	H36	1.089199
C13	C15	1.393453
C13	C14	1.393156
C14	C16	1.387972
C14	H37	1.081736
C15	C17	1.387311
C15	H38	1.084056
C16	H39	1.082733
C16	C18	1.387939
C17	H40	1.082677
C17	C18	1.388433
C18	H41	1.082526

Solvation input


CPCM Dielectric	-0.01868364Eh
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	-1113.73733610	Eh
Nuclear Repulsion	1497.47088556	Eh
Electronic Energy	-2611.20822166	Eh
One Electron Energy	-4495.59764272	Eh
Two Electron Energy	1884.38942105	Eh
Potential Energy	-2223.37998675	Eh
Kinetic Energy	1109.64265065	Eh
Virial Ratio	2.00369009
Dispersion correction	-0.019939224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.28471	-21.43966	0.84505
y	-4.67904	5.51794	0.83890
z	-7.03101	6.23806	-0.79295
μ [Debye]			3.63632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.7373361	Eh
Final Single Point Energy	-1113.75727533
CPCM Dielectric	-0.01868364	Eh
Nuclear Repulsion	1497.47088556	Eh
Dispersion correction	-0.019939224	Eh

Report data

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