esprocarb_CONF96_octanol

Title:	esprocarb_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367997
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_CONF96_octanol
S	-0.492037	1.509470	0.463879
O	0.431297	-0.920302	0.912689
N	1.689324	0.331608	-0.498884
C	2.719000	-0.710559	-0.681841
C	3.389611	-1.189260	0.618345
C	2.181002	-1.842992	-1.552496
C	4.591886	-2.069992	0.282838
C	3.836768	-0.024147	1.493801
C	1.833489	1.534430	-1.310992
C	0.634967	0.111729	0.299288
C	2.665080	2.622083	-0.656414
C	-1.834801	0.761033	1.438593
C	-2.923759	0.179446	0.587749
C	-2.835976	-1.118358	0.086858
C	-4.045144	0.943207	0.273410
C	-3.845597	-1.636296	-0.711370
C	-5.056832	0.425977	-0.524194
C	-4.959275	-0.866271	-1.020848
H	3.504619	-0.205037	-1.251135
H	2.683777	-1.798029	1.186056
H	2.990159	-2.476219	-1.914659
H	1.476046	-2.476387	-1.013965
H	1.672726	-1.442183	-2.430958
H	4.306070	-2.998420	-0.212063
H	5.302036	-1.550600	-0.366255
H	5.125001	-2.347009	1.193894
H	4.313851	-0.394954	2.402783
H	4.567796	0.602694	0.976937
H	3.010858	0.616441	1.805152
H	2.289872	1.235659	-2.255935
H	0.848489	1.917924	-1.579101
H	2.232337	2.945457	0.290577
H	3.685743	2.287988	-0.467808
H	2.718056	3.491469	-1.313213
H	-2.219096	1.577761	2.050331
H	-1.401120	0.025863	2.114790
H	-1.975052	-1.730546	0.322280
H	-4.129333	1.953168	0.658103
H	-3.762813	-2.646912	-1.091079
H	-5.922557	1.033584	-0.755624
H	-5.747459	-1.272596	-1.641827

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	1.803027
S1	C12	1.820231
O2	C10	1.217715
N3	C9	1.458453
N3	C4	1.476421
N3	C10	1.340557
C4	H19	1.094004
C4	C6	1.526397
C4	C5	1.539272
C5	C7	1.527651
C5	H20	1.091374
C5	C8	1.524421
C6	H21	1.089437
C6	H23	1.091186
C6	H22	1.090031
C7	H26	1.091317
C7	H25	1.093345
C7	H24	1.090228
C8	H28	1.092923
C8	H29	1.090605
C8	H27	1.091492
C9	C11	1.517565
C9	H30	1.091085
C9	H31	1.090493
C11	H33	1.090387
C11	H34	1.090882
C11	H32	1.090243
C12	H35	1.090390
C12	C13	1.499336
C12	H36	1.088943
C13	C15	1.392711
C13	C14	1.393877
C14	C16	1.387358
C14	H37	1.082307
C15	C17	1.388240
C15	H38	1.084019
C16	H39	1.082764
C16	C18	1.388882
C17	H40	1.082694
C17	C18	1.387836
C18	H41	1.082566

Solvation input


CPCM Dielectric	-0.01871274Eh
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	-1113.73672991	Eh
Nuclear Repulsion	1492.13121462	Eh
Electronic Energy	-2605.86794454	Eh
One Electron Energy	-4484.87858854	Eh
Two Electron Energy	1879.01064400	Eh
Potential Energy	-2223.37555007	Eh
Kinetic Energy	1109.63882016	Eh
Virial Ratio	2.00369301
Dispersion correction	-0.019918413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.28505	-23.48996	0.79509
y	-3.48416	4.19425	0.71010
z	-3.30513	2.36461	-0.94052
μ [Debye]			3.61346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73672991	Eh
Final Single Point Energy	-1113.75664833
CPCM Dielectric	-0.01871274	Eh
Nuclear Repulsion	1492.13121462	Eh
Dispersion correction	-0.019918413	Eh

Report data

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