esprocarb_CONF36_octanol

Title:	esprocarb_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368043
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_CONF36_octanol
S	-0.505747	1.883249	-0.054393
O	0.579089	0.014467	-1.563890
N	1.791450	0.571260	0.268517
C	2.879296	-0.372737	-0.046033
C	2.423030	-1.840590	0.037011
C	3.605702	-0.020228	-1.340451
C	3.619916	-2.777119	-0.096817
C	1.682047	-2.120437	1.340301
C	1.972638	1.415503	1.440946
C	0.733904	0.669255	-0.548603
C	2.769481	2.674992	1.147213
C	-1.892193	1.402665	-1.131897
C	-2.750875	0.333173	-0.525933
C	-3.851863	0.681890	0.253305
C	-2.464229	-1.018368	-0.711222
C	-4.647207	-0.294286	0.837450
C	-3.257282	-1.995486	-0.126156
C	-4.350897	-1.637773	0.651242
H	3.596419	-0.227345	0.766752
H	1.746046	-2.047665	-0.795528
H	3.057895	-0.327089	-2.230233
H	3.782377	1.054498	-1.403527
H	4.581035	-0.504734	-1.368136
H	3.307201	-3.814823	0.033245
H	4.095553	-2.709205	-1.075678
H	4.381109	-2.567624	0.659590
H	2.317851	-1.928685	2.209278
H	0.779609	-1.516519	1.447684
H	1.373522	-3.166283	1.388951
H	1.002517	1.667408	1.871264
H	2.476745	0.818994	2.201578
H	3.775281	2.438941	0.797072
H	2.280853	3.286390	0.387141
H	2.866495	3.278062	2.050756
H	-1.498910	1.119714	-2.106288
H	-2.461116	2.322375	-1.267856
H	-4.091138	1.728698	0.402924
H	-1.617316	-1.311425	-1.317592
H	-5.501043	-0.004481	1.436981
H	-3.020740	-3.040710	-0.281459
H	-4.970361	-2.401011	1.104857

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	1.804095
S1	C12	1.820497
O2	C10	1.217999
N3	C9	1.456079
N3	C4	1.474273
N3	C10	1.340034
C4	H19	1.093629
C4	C5	1.539372
C4	C6	1.525597
C5	C8	1.525102
C5	C7	1.525625
C5	H20	1.092844
C6	H22	1.090976
C6	H21	1.089022
C6	H23	1.089398
C7	H25	1.090418
C7	H24	1.091575
C7	H26	1.093368
C8	H27	1.093680
C8	H28	1.091166
C8	H29	1.091489
C9	C11	1.519062
C9	H31	1.090187
C9	H30	1.090763
C11	H32	1.090849
C11	H34	1.090640
C11	H33	1.090997
C12	C13	1.499447
C12	H35	1.088196
C12	H36	1.089965
C13	C14	1.393194
C13	C15	1.393973
C14	H37	1.084180
C14	C16	1.388062
C15	H38	1.082048
C15	C17	1.387802
C16	H39	1.082802
C16	C18	1.388319
C17	H40	1.082850
C17	C18	1.388632
C18	H41	1.082605

Solvation input


CPCM Dielectric	-0.01865233Eh
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	-1113.73692320	Eh
Nuclear Repulsion	1507.85358886	Eh
Electronic Energy	-2621.59051206	Eh
One Electron Energy	-4516.31804312	Eh
Two Electron Energy	1894.72753107	Eh
Potential Energy	-2223.38215339	Eh
Kinetic Energy	1109.64523019	Eh
Virial Ratio	2.00368739
Dispersion correction	-0.020342320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.06303	-20.28473	0.77830
y	-7.56825	7.83210	0.26385
z	4.90295	-3.72535	1.17760
μ [Debye]			3.65004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.7369232	Eh
Final Single Point Energy	-1113.75726552
CPCM Dielectric	-0.01865233	Eh
Nuclear Repulsion	1507.85358886	Eh
Dispersion correction	-0.020342320	Eh

Report data

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