esprocarb_CONF28_octanol

Title:	esprocarb_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368047
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_CONF28_octanol
S	-0.514800	0.354183	-1.463275
O	0.275493	-1.517797	0.218909
N	1.723640	0.214260	-0.041845
C	2.764409	-0.435518	0.768385
C	3.937791	-0.919734	-0.104802
C	3.205006	0.470420	1.912049
C	4.883167	-1.794720	0.713885
C	3.458681	-1.683459	-1.335221
C	2.034274	1.498684	-0.659068
C	0.578866	-0.448436	-0.280892
C	1.421978	2.698369	0.045903
C	-1.993807	-0.700100	-1.343720
C	-2.987126	-0.195522	-0.340985
C	-2.891371	-0.535491	1.007200
C	-4.023130	0.640823	-0.748543
C	-3.808624	-0.044360	1.925162
C	-4.942253	1.131943	0.168328
C	-4.835198	0.793928	1.510130
H	2.300609	-1.318422	1.208032
H	4.505066	-0.045104	-0.445067
H	2.345037	0.834857	2.474359
H	3.833644	-0.079987	2.610672
H	3.779536	1.331682	1.565596
H	5.694542	-2.171319	0.088914
H	5.343922	-1.258496	1.543699
H	4.358791	-2.660667	1.126019
H	2.851103	-2.548540	-1.058961
H	2.868043	-1.063240	-2.011112
H	4.310954	-2.054599	-1.907214
H	3.118539	1.602454	-0.671637
H	1.744546	1.487579	-1.712829
H	0.335042	2.634525	0.090460
H	1.797425	2.802392	1.063295
H	1.677739	3.609115	-0.497446
H	-1.674995	-1.720196	-1.134454
H	-2.421769	-0.693318	-2.346457
H	-2.097546	-1.190124	1.343315
H	-4.113793	0.908771	-1.795039
H	-3.721920	-0.319963	2.968668
H	-5.743419	1.778315	-0.167194
H	-5.550791	1.175575	2.227252

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	1.820238
S1	C10	1.799537
O2	C10	1.218757
N3	C4	1.470335
N3	C9	1.458493
N3	C10	1.344179
C4	C6	1.524079
C4	H19	1.089917
C4	C5	1.540697
C5	C8	1.525370
C5	C7	1.526298
C5	H20	1.096612
C6	H23	1.091736
C6	H21	1.090208
C6	H22	1.089132
C7	H24	1.091213
C7	H25	1.090148
C7	H26	1.093018
C8	H29	1.091462
C8	H28	1.091033
C8	H27	1.092628
C9	H30	1.089292
C9	H31	1.092922
C9	C11	1.520242
C11	H32	1.089721
C11	H34	1.090917
C11	H33	1.089435
C12	H35	1.089050
C12	C13	1.498919
C12	H36	1.090266
C13	C14	1.393682
C13	C15	1.392437
C14	H37	1.082440
C14	C16	1.387522
C15	H38	1.084052
C15	C17	1.388034
C16	H39	1.082765
C16	C18	1.388824
C17	C18	1.387857
C17	H40	1.082700
C18	H41	1.082586

Solvation input


CPCM Dielectric	-0.01917217Eh
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	-1113.73839462	Eh
Nuclear Repulsion	1489.28190572	Eh
Electronic Energy	-2603.02030034	Eh
One Electron Energy	-4479.05375661	Eh
Two Electron Energy	1876.03345627	Eh
Potential Energy	-2223.37693183	Eh
Kinetic Energy	1109.63853720	Eh
Virial Ratio	2.00369477
Dispersion correction	-0.019601645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.03955	-23.04918	0.99038
y	1.20140	-0.09859	1.10281
z	4.36740	-4.54611	-0.17871
μ [Debye]			3.79484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73839462	Eh
Final Single Point Energy	-1113.75799627
CPCM Dielectric	-0.01917217	Eh
Nuclear Repulsion	1489.28190572	Eh
Dispersion correction	-0.019601645	Eh

Report data

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