esprocarb_CONF89_octanol

Title:	esprocarb_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368004
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_CONF89_octanol
S	-0.417466	2.097785	-0.515753
O	0.503712	-0.100355	-1.632577
N	1.774958	0.704065	0.066395
C	2.779090	-0.373111	-0.013900
C	2.208005	-1.799870	0.088424
C	3.684866	-0.158222	-1.221783
C	3.343437	-2.792381	0.332470
C	1.173849	-1.931596	1.200781
C	2.040977	1.768819	1.027145
C	0.723722	0.722634	-0.763780
C	1.474724	1.496803	2.407981
C	-1.873182	1.447045	-1.389952
C	-2.559856	0.358290	-0.620997
C	-3.218803	0.652920	0.571989
C	-2.540536	-0.958714	-1.066923
C	-3.836969	-0.346889	1.305330
C	-3.157707	-1.963425	-0.331226
C	-3.803827	-1.662040	0.857887
H	3.386432	-0.232487	0.884894
H	1.736466	-2.067223	-0.858890
H	3.161233	-0.338204	-2.160695
H	4.065724	0.864278	-1.236685
H	4.549855	-0.819727	-1.189751
H	3.880238	-2.567714	1.257923
H	2.947407	-3.805176	0.422829
H	4.071110	-2.808388	-0.478958
H	0.291341	-1.311301	1.043966
H	0.826088	-2.963505	1.271482
H	1.598860	-1.665518	2.171484
H	3.123866	1.890785	1.082564
H	1.673498	2.722042	0.644001
H	0.392880	1.366585	2.376473
H	1.914372	0.602331	2.850448
H	1.693353	2.335240	3.070622
H	-1.591254	1.129947	-2.392437
H	-2.522225	2.318056	-1.498174
H	-3.244885	1.674700	0.932011
H	-2.042618	-1.205189	-1.995774
H	-4.346113	-0.100251	2.228304
H	-3.129452	-2.984209	-0.689734
H	-4.282168	-2.444497	1.432939

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	1.804125
S1	C12	1.818460
O2	C10	1.216768
N3	C9	1.458598
N3	C4	1.474800
N3	C10	1.339639
C4	H19	1.093833
C4	C5	1.540211
C4	C6	1.524988
C5	C8	1.524522
C5	C7	1.527692
C5	H20	1.091435
C6	H22	1.091229
C6	H21	1.090019
C6	H23	1.089413
C7	H24	1.093203
C7	H25	1.091219
C7	H26	1.090037
C8	H29	1.092564
C8	H27	1.090035
C8	H28	1.091225
C9	H30	1.091144
C9	C11	1.517018
C9	H31	1.091089
C11	H33	1.090480
C11	H34	1.090811
C11	H32	1.090108
C12	C13	1.499400
C12	H35	1.088582
C12	H36	1.091618
C13	C14	1.394358
C13	C15	1.390584
C14	H37	1.083665
C14	C16	1.385473
C15	H38	1.082329
C15	C17	1.389818
C16	H39	1.082561
C16	C18	1.389578
C17	C18	1.386468
C17	H40	1.082278
C18	H41	1.082467

Solvation input


CPCM Dielectric	-0.01971856Eh
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	-1113.73646757	Eh
Nuclear Repulsion	1536.63756184	Eh
Electronic Energy	-2650.37402941	Eh
One Electron Energy	-4574.13314312	Eh
Two Electron Energy	1923.75911370	Eh
Potential Energy	-2223.38985524	Eh
Kinetic Energy	1109.65338767	Eh
Virial Ratio	2.00367960
Dispersion correction	-0.021520489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.46322	-16.66805	0.79517
y	-9.70075	10.11066	0.40991
z	8.90642	-7.74018	1.16624
μ [Debye]			3.73604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73646757	Eh
Final Single Point Energy	-1113.75798806
CPCM Dielectric	-0.01971856	Eh
Nuclear Repulsion	1536.63756184	Eh
Dispersion correction	-0.021520489	Eh

Report data

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