esprocarb_CONF15_octanol

Title:	esprocarb_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368058
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_CONF15_octanol
S	-0.487612	1.990640	0.092684
O	0.351993	0.117660	1.734827
N	1.736045	0.531388	-0.020111
C	2.677093	-0.524959	0.383906
C	2.539472	-1.768199	-0.516347
C	4.100268	0.014462	0.452804
C	3.441349	-2.893490	-0.016133
C	1.096480	-2.255018	-0.599923
C	1.989308	1.241796	-1.268130
C	0.626723	0.723490	0.714510
C	2.576883	2.633693	-1.096368
C	-1.993246	1.572587	1.023081
C	-2.717920	0.396292	0.440918
C	-2.702436	-0.845406	1.068024
C	-3.414828	0.532469	-0.758729
C	-3.363182	-1.929958	0.503726
C	-4.076670	-0.547154	-1.321116
C	-4.049586	-1.785767	-0.692297
H	2.391392	-0.819727	1.393683
H	2.868830	-1.503995	-1.528376
H	4.753708	-0.706789	0.942102
H	4.522020	0.220039	-0.533089
H	4.140736	0.931145	1.041553
H	3.230739	-3.134950	1.028816
H	3.279646	-3.801505	-0.599250
H	4.500364	-2.648793	-0.094425
H	0.705873	-2.522674	0.384456
H	0.426445	-1.511923	-1.034672
H	1.033358	-3.145520	-1.227979
H	2.674021	0.634216	-1.858691
H	1.068610	1.290640	-1.853174
H	3.554415	2.602870	-0.616209
H	2.702341	3.098794	-2.075199
H	1.934376	3.286285	-0.504809
H	-2.602248	2.475952	0.956471
H	-1.743102	1.428870	2.072847
H	-2.174808	-0.968873	2.004580
H	-3.438454	1.493647	-1.258537
H	-3.340390	-2.889514	1.003620
H	-4.615384	-0.423164	-2.251706
H	-4.564332	-2.630798	-1.131415

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	1.798355
S1	C12	1.818610
O2	C10	1.218012
N3	C9	1.458209
N3	C4	1.471282
N3	C10	1.344309
C4	C6	1.523532
C4	H19	1.090029
C4	C5	1.541117
C5	C7	1.526393
C5	H20	1.096578
C5	C8	1.525190
C6	H23	1.090216
C6	H22	1.091843
C6	H21	1.089311
C7	H24	1.092967
C7	H26	1.089733
C7	H25	1.091176
C8	H27	1.092344
C8	H28	1.090937
C8	H29	1.091528
C9	H31	1.091946
C9	H30	1.089379
C9	C11	1.520567
C11	H32	1.089528
C11	H33	1.090949
C11	H34	1.090245
C12	H36	1.088685
C12	H35	1.091508
C12	C13	1.499245
C13	C15	1.394051
C13	C14	1.391156
C14	H37	1.082022
C14	C16	1.389702
C15	H38	1.083619
C15	C17	1.385604
C16	H39	1.082202
C16	C18	1.386511
C17	H40	1.082397
C17	C18	1.389356
C18	H41	1.082527

Solvation input


CPCM Dielectric	-0.01980614Eh
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	-1113.73846383	Eh
Nuclear Repulsion	1518.21948861	Eh
Electronic Energy	-2631.95795245	Eh
One Electron Energy	-4537.12684357	Eh
Two Electron Energy	1905.16889112	Eh
Potential Energy	-2223.39139023	Eh
Kinetic Energy	1109.65292640	Eh
Virial Ratio	2.00368182
Dispersion correction	-0.020616639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.30294	-19.46360	0.83934
y	-8.60880	8.71931	0.11051
z	-5.72388	4.45057	-1.27330
μ [Debye]			3.88655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73846383	Eh
Final Single Point Energy	-1113.75908047
CPCM Dielectric	-0.01980614	Eh
Nuclear Repulsion	1518.21948861	Eh
Dispersion correction	-0.020616639	Eh

Report data

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