esprocarb_CONF115_octanol

Title:	esprocarb_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368063
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_CONF115_octanol
S	-0.439754	2.079248	-0.183147
O	0.223806	0.439345	1.753285
N	1.720076	0.523406	0.041070
C	2.524493	-0.571457	0.609424
C	2.217774	-1.938670	-0.039254
C	4.009957	-0.239773	0.629924
C	0.749366	-2.329426	0.098618
C	2.659127	-2.088199	-1.492503
C	2.149447	1.173198	-1.192444
C	0.588030	0.877257	0.677533
C	2.794888	2.534285	-0.983761
C	-2.023209	1.764625	0.655548
C	-2.593469	0.417310	0.322870
C	-2.738710	-0.557800	1.304244
C	-2.971935	0.114232	-0.984350
C	-3.238911	-1.814557	0.985539
C	-3.471064	-1.138433	-1.304660
C	-3.599947	-2.111223	-0.320022
H	2.217957	-0.656947	1.651336
H	2.802479	-2.653555	0.551382
H	4.201635	0.657005	1.219558
H	4.551149	-1.061345	1.101296
H	4.445543	-0.093739	-0.358318
H	0.414881	-2.314503	1.136243
H	0.098011	-1.669604	-0.479243
H	0.590614	-3.341453	-0.279054
H	2.040984	-1.499318	-2.172844
H	3.701256	-1.806378	-1.651191
H	2.561613	-3.130478	-1.802588
H	2.859165	0.516323	-1.687227
H	1.302617	1.252443	-1.877741
H	3.080421	2.955898	-1.948467
H	2.123133	3.245564	-0.502218
H	3.695106	2.459123	-0.373922
H	-2.669428	2.565587	0.290737
H	-1.909793	1.908198	1.728635
H	-2.458542	-0.337295	2.326534
H	-2.868376	0.862921	-1.761553
H	-3.338689	-2.564047	1.760544
H	-3.759303	-1.357271	-2.325107
H	-3.983516	-3.092101	-0.570595

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	C12	1.819265
S1	C10	1.800526
O2	C10	1.217238
N3	C9	1.458817
N3	C4	1.472698
N3	C10	1.346040
C4	C6	1.522182
C4	H19	1.089428
C4	C5	1.544063
C5	C7	1.525753
C5	H20	1.096262
C5	C8	1.526134
C6	H23	1.089809
C6	H22	1.090899
C6	H21	1.090238
C7	H26	1.091804
C7	H24	1.090307
C7	H25	1.092498
C8	H29	1.091791
C8	H28	1.091164
C8	H27	1.091671
C9	C11	1.520757
C9	H30	1.086276
C9	H31	1.092260
C11	H34	1.089929
C11	H33	1.090439
C11	H32	1.090846
C12	C13	1.500376
C12	H36	1.088573
C12	H35	1.091891
C13	C15	1.394244
C13	C14	1.391053
C14	H37	1.082679
C14	C16	1.389681
C15	H38	1.084114
C15	C17	1.385965
C16	H39	1.082739
C16	C18	1.386668
C17	C18	1.390123
C17	H40	1.082721
C18	H41	1.082605

Solvation input


CPCM Dielectric	-0.01999554Eh
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	-1113.73507421	Eh
Nuclear Repulsion	1544.30455179	Eh
Electronic Energy	-2658.03962600	Eh
One Electron Energy	-4589.44913602	Eh
Two Electron Energy	1931.40951001	Eh
Potential Energy	-2223.37594195	Eh
Kinetic Energy	1109.64086774	Eh
Virial Ratio	2.00368967
Dispersion correction	-0.022068207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.66346	-17.71802	0.94544
y	-8.70679	8.55970	-0.14708
z	-5.96706	4.82169	-1.14538
μ [Debye]			3.79348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73507421	Eh
Final Single Point Energy	-1113.75714242
CPCM Dielectric	-0.01999554	Eh
Nuclear Repulsion	1544.30455179	Eh
Dispersion correction	-0.022068207	Eh

Report data

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