esprocarb_CONF58_octanol

Title:	esprocarb_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368027
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_CONF58_octanol
S	-0.441421	1.900787	0.516726
O	0.429320	-0.245951	1.772496
N	1.827892	0.559640	0.172817
C	2.870186	-0.432335	0.484540
C	2.979313	-1.508831	-0.607680
C	4.196593	0.257359	0.789789
C	4.060288	-2.527635	-0.256694
C	1.650853	-2.224913	-0.827086
C	2.048297	1.486456	-0.932614
C	0.694873	0.556707	0.895303
C	1.362349	1.108228	-2.236181
C	-1.937815	1.334058	1.385680
C	-2.770835	0.408973	0.550245
C	-2.567703	-0.969611	0.574753
C	-3.758096	0.924389	-0.286919
C	-3.329810	-1.809264	-0.225312
C	-4.523864	0.085492	-1.084093
C	-4.309275	-1.285910	-1.058498
H	2.547875	-0.929397	1.399305
H	3.275855	-1.022469	-1.544658
H	4.723054	0.591194	-0.105702
H	4.044198	1.122059	1.436970
H	4.861682	-0.423629	1.318706
H	4.081302	-3.330131	-0.996213
H	5.058719	-2.090772	-0.231422
H	3.871785	-2.987545	0.716951
H	0.842612	-1.546639	-1.102833
H	1.739032	-2.959891	-1.629317
H	1.339676	-2.760483	0.073215
H	1.759499	2.496190	-0.631094
H	3.122309	1.547061	-1.098914
H	0.283390	1.012032	-2.120258
H	1.545938	1.887444	-2.977584
H	1.747254	0.173001	-2.641061
H	-2.484687	2.251191	1.609539
H	-1.647387	0.890778	2.336960
H	-1.811352	-1.391352	1.223192
H	-3.931110	1.994222	-0.313788
H	-3.158913	-2.877949	-0.193691
H	-5.289839	0.503747	-1.724813
H	-4.904772	-1.942845	-1.679660

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	1.800288
S1	C12	1.820840
O2	C10	1.218296
N3	C9	1.459296
N3	C4	1.472264
N3	C10	1.343773
C4	H19	1.089839
C4	C5	1.537432
C4	C6	1.525847
C5	C7	1.526322
C5	H20	1.096546
C5	C8	1.525031
C6	H23	1.088963
C6	H21	1.091105
C6	H22	1.090767
C7	H26	1.093177
C7	H25	1.090116
C7	H24	1.091481
C8	H28	1.091578
C8	H27	1.090571
C8	H29	1.092798
C9	C11	1.520812
C9	H30	1.092649
C9	H31	1.088499
C11	H33	1.091128
C11	H34	1.089371
C11	H32	1.089424
C12	C13	1.499219
C12	H36	1.088935
C12	H35	1.091015
C13	C15	1.393263
C13	C14	1.393685
C14	H37	1.081853
C14	C16	1.387778
C15	H38	1.084066
C15	C17	1.387673
C16	H39	1.082725
C16	C18	1.388326
C17	C18	1.388325
C17	H40	1.082671
C18	H41	1.082600

Solvation input


CPCM Dielectric	-0.01914235Eh
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	-1113.73762994	Eh
Nuclear Repulsion	1512.12008486	Eh
Electronic Energy	-2625.85771481	Eh
One Electron Energy	-4524.77113447	Eh
Two Electron Energy	1898.91341967	Eh
Potential Energy	-2223.37896905	Eh
Kinetic Energy	1109.64133910	Eh
Virial Ratio	2.00369154
Dispersion correction	-0.020610363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.30432	-19.41480	0.88952
y	-9.22459	9.64508	0.42049
z	-8.66867	7.51012	-1.15856
μ [Debye]			3.86346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73762994	Eh
Final Single Point Energy	-1113.7582403
CPCM Dielectric	-0.01914235	Eh
Nuclear Repulsion	1512.12008486	Eh
Dispersion correction	-0.020610363	Eh

Report data

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