esprocarb_CONF92_octanol

Title:	esprocarb_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368000
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_CONF92_octanol
S	-0.408607	2.222140	-0.547788
O	0.496180	0.062864	-1.746542
N	1.743619	0.751145	0.018173
C	2.657247	-0.404271	-0.024069
C	1.952168	-1.772020	0.056879
C	3.628046	-0.281765	-1.193597
C	2.987143	-2.872142	0.283318
C	0.904972	-1.822203	1.164076
C	2.049534	1.787993	0.996411
C	0.716206	0.837988	-0.835423
C	1.467525	1.524794	2.372140
C	-1.903779	1.530272	-1.322656
C	-2.449940	0.363250	-0.554471
C	-2.991656	0.549641	0.717079
C	-2.404839	-0.924277	-1.079561
C	-3.466280	-0.527070	1.449496
C	-2.876457	-2.005672	-0.345248
C	-3.404222	-1.811695	0.922385
H	3.238175	-0.313154	0.898727
H	1.457846	-1.976653	-0.894208
H	3.141427	-0.473289	-2.150042
H	4.061606	0.718906	-1.227820
H	4.454763	-0.984006	-1.091639
H	2.492881	-3.836318	0.414422
H	3.675047	-2.979276	-0.555622
H	3.581110	-2.684911	1.181846
H	0.418905	-2.799289	1.179257
H	1.359839	-1.670540	2.146283
H	0.116699	-1.077483	1.047519
H	3.137005	1.862749	1.056419
H	1.724139	2.760380	0.624308
H	1.858693	0.602467	2.802695
H	1.729166	2.341021	3.046738
H	0.380556	1.452070	2.337009
H	-1.702123	1.280572	-2.363021
H	-2.606681	2.366188	-1.320039
H	-3.038062	1.546532	1.140380
H	-1.999234	-1.086879	-2.069688
H	-3.886483	-0.364565	2.433997
H	-2.827012	-3.001636	-0.766878
H	-3.768658	-2.654098	1.496368

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	1.806603
S1	C12	1.820616
O2	C10	1.216292
N3	C9	1.457939
N3	C4	1.473596
N3	C10	1.338561
C4	H19	1.094227
C4	C5	1.540917
C4	C6	1.524878
C5	C8	1.524803
C5	C7	1.527323
C5	H20	1.091236
C6	H22	1.091095
C6	H21	1.090076
C6	H23	1.089495
C7	H26	1.093254
C7	H24	1.091384
C7	H25	1.090188
C8	H28	1.092994
C8	H29	1.090673
C8	H27	1.091416
C9	H30	1.091688
C9	C11	1.516786
C9	H31	1.090816
C11	H32	1.090448
C11	H33	1.090763
C11	H34	1.089965
C12	C13	1.500113
C12	H35	1.088749
C12	H36	1.092169
C13	C14	1.394646
C13	C15	1.391215
C14	H37	1.084034
C14	C16	1.386005
C15	H38	1.082269
C15	C17	1.389624
C16	H39	1.082691
C16	C18	1.389949
C17	H40	1.082664
C17	C18	1.386743
C18	H41	1.082549

Solvation input


CPCM Dielectric	-0.01958169Eh
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	-1113.73522481	Eh
Nuclear Repulsion	1555.31315323	Eh
Electronic Energy	-2669.04837804	Eh
One Electron Energy	-4611.48970082	Eh
Two Electron Energy	1942.44132277	Eh
Potential Energy	-2223.38543081	Eh
Kinetic Energy	1109.65020599	Eh
Virial Ratio	2.00368136
Dispersion correction	-0.022737540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.07894	-15.33705	0.74189
y	-10.49195	10.75268	0.26074
z	9.14363	-7.86840	1.27523
μ [Debye]			3.80812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73522481	Eh
Final Single Point Energy	-1113.75796235
CPCM Dielectric	-0.01958169	Eh
Nuclear Repulsion	1555.31315323	Eh
Dispersion correction	-0.022737540	Eh

Report data

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