esprocarb_CONF93_octanol

Title:	esprocarb_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367999
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_CONF93_octanol
S	-0.407710	2.236093	-0.547030
O	0.486668	0.075875	-1.752334
N	1.740100	0.754718	0.012128
C	2.641923	-0.409722	-0.026430
C	1.923116	-1.770479	0.054009
C	3.616727	-0.298597	-1.193564
C	2.946055	-2.878939	0.293792
C	0.866631	-1.807104	1.153048
C	2.053214	1.788521	0.990927
C	0.712457	0.848431	-0.840339
C	1.473394	1.525491	2.367643
C	-1.909731	1.543768	-1.308165
C	-2.439111	0.364852	-0.546162
C	-2.946674	0.529006	0.742516
C	-2.411170	-0.912996	-1.095706
C	-3.404853	-0.560073	1.467283
C	-2.867077	-2.006673	-0.369671
C	-3.360462	-1.834925	0.915028
H	3.221032	-0.323549	0.897976
H	1.434817	-1.974581	-0.900491
H	3.130063	-0.486579	-2.150784
H	4.060046	0.697844	-1.228671
H	4.436330	-1.008700	-1.089187
H	3.641082	-2.995298	-0.538123
H	3.533347	-2.694416	1.197260
H	2.442052	-3.838297	0.423431
H	1.313925	-1.649238	2.137840
H	0.081675	-1.060536	1.024418
H	0.377008	-2.782343	1.172506
H	3.141177	1.858969	1.047775
H	1.731202	2.763053	0.621197
H	1.740205	2.338806	3.043692
H	0.385933	1.457683	2.334273
H	1.860954	0.600261	2.795252
H	-1.722657	1.306875	-2.354130
H	-2.616619	2.375825	-1.286062
H	-2.978557	1.517951	1.185546
H	-2.030250	-1.057860	-2.098500
H	-3.797935	-0.414914	2.465653
H	-2.830913	-2.994927	-0.810540
H	-3.712133	-2.687004	1.482717

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	1.807321
S1	C12	1.820634
O2	C10	1.216371
N3	C9	1.457682
N3	C4	1.473327
N3	C10	1.338481
C4	H19	1.094221
C4	C5	1.541043
C4	C6	1.524727
C5	C8	1.524923
C5	C7	1.527280
C5	H20	1.091405
C6	H22	1.091173
C6	H21	1.090160
C6	H23	1.089445
C7	H25	1.093259
C7	H26	1.091418
C7	H24	1.090268
C8	H27	1.093073
C8	H28	1.090901
C8	H29	1.091421
C9	H30	1.091723
C9	C11	1.516813
C9	H31	1.090919
C11	H34	1.090460
C11	H32	1.090739
C11	H33	1.090084
C12	H35	1.088650
C12	H36	1.092016
C12	C13	1.500245
C13	C14	1.394725
C13	C15	1.391285
C14	H37	1.084115
C14	C16	1.386113
C15	H38	1.082442
C15	C17	1.389643
C16	H39	1.082741
C16	C18	1.390037
C17	H40	1.082737
C17	C18	1.386859
C18	H41	1.082581

Solvation input


CPCM Dielectric	-0.01965123Eh
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	-1113.73507277	Eh
Nuclear Repulsion	1557.64333749	Eh
Electronic Energy	-2671.37841026	Eh
One Electron Energy	-4616.15660204	Eh
Two Electron Energy	1944.77819178	Eh
Potential Energy	-2223.38194760	Eh
Kinetic Energy	1109.64687483	Eh
Virial Ratio	2.00368423
Dispersion correction	-0.022900393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.92958	-15.18766	0.74192
y	-10.56676	10.81476	0.24800
z	9.16359	-7.88016	1.28343
μ [Debye]			3.82043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73507277	Eh
Final Single Point Energy	-1113.75797316
CPCM Dielectric	-0.01965123	Eh
Nuclear Repulsion	1557.64333749	Eh
Dispersion correction	-0.022900393	Eh

Report data

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