esprocarb_CONF31_octanol

Title:	esprocarb_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368045
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_CONF31_octanol
S	-0.511219	1.820681	-0.035993
O	0.583657	-0.053034	-1.533770
N	1.807509	0.550599	0.275489
C	2.925768	-0.351334	-0.059004
C	2.533495	-1.835841	0.049107
C	3.601934	0.017729	-1.376192
C	3.762906	-2.724206	-0.117439
C	1.849337	-2.134950	1.379038
C	1.983722	1.407938	1.439978
C	0.736639	0.616282	-0.528041
C	2.744346	2.685490	1.129614
C	-1.882112	1.354187	-1.138648
C	-2.793039	0.330480	-0.528952
C	-3.943126	0.732910	0.145550
C	-2.507407	-1.031604	-0.608581
C	-4.789746	-0.200500	0.727826
C	-3.351756	-1.965422	-0.026003
C	-4.495550	-1.554085	0.645625
H	3.657721	-0.166352	0.732544
H	1.837468	-2.077776	-0.757538
H	3.733767	1.097876	-1.449911
H	4.594762	-0.428328	-1.425096
H	3.043906	-0.318159	-2.248379
H	4.201323	-2.645181	-1.112390
H	4.538727	-2.475414	0.611414
H	3.497233	-3.772138	0.031516
H	2.506929	-1.917103	2.224843
H	0.930641	-1.562475	1.513303
H	1.580167	-3.190899	1.440828
H	1.013203	1.636344	1.881857
H	2.516176	0.828857	2.194775
H	3.753057	2.472742	0.773156
H	2.234492	3.280399	0.371299
H	2.833820	3.295300	2.029319
H	-1.464436	1.024073	-2.088349
H	-2.418361	2.285477	-1.324573
H	-4.181613	1.788019	0.214148
H	-1.621447	-1.367613	-1.131346
H	-5.681004	0.131449	1.245151
H	-3.116146	-3.019566	-0.099596
H	-5.154169	-2.284066	1.098557

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	1.802731
S1	C12	1.820113
O2	C10	1.217735
N3	C9	1.456748
N3	C4	1.475084
N3	C10	1.340424
C4	C5	1.539262
C4	H19	1.093856
C4	C6	1.525907
C5	C8	1.525206
C5	C7	1.525903
C5	H20	1.092549
C6	H23	1.088543
C6	H21	1.090657
C6	H22	1.089526
C7	H26	1.091298
C7	H24	1.090129
C7	H25	1.093171
C8	H27	1.093284
C8	H28	1.090760
C8	H29	1.091466
C9	C11	1.518886
C9	H31	1.090211
C9	H30	1.090566
C11	H32	1.090790
C11	H34	1.090570
C11	H33	1.090371
C12	H35	1.088743
C12	H36	1.090611
C12	C13	1.499831
C13	C14	1.392696
C13	C15	1.393987
C14	H37	1.083899
C14	C16	1.388188
C15	H38	1.082179
C15	C17	1.387205
C16	H39	1.082662
C16	C18	1.387624
C17	C18	1.388721
C17	H40	1.082658
C18	H41	1.082496

Solvation input


CPCM Dielectric	-0.01859773Eh
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	-1113.73711730	Eh
Nuclear Repulsion	1502.51112874	Eh
Electronic Energy	-2616.24824604	Eh
One Electron Energy	-4505.60095404	Eh
Two Electron Energy	1889.35270799	Eh
Potential Energy	-2223.38885249	Eh
Kinetic Energy	1109.65173519	Eh
Virial Ratio	2.00368168
Dispersion correction	-0.020130945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.64064	-20.83576	0.80487
y	-7.13326	7.45552	0.32227
z	4.69376	-3.55617	1.13759
μ [Debye]			3.63556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.7371173	Eh
Final Single Point Energy	-1113.75724825
CPCM Dielectric	-0.01859773	Eh
Nuclear Repulsion	1502.51112874	Eh
Dispersion correction	-0.020130945	Eh

Report data

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