eptc_CONF6_octanol

Title:	eptc_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/259312
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H19NOS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

31
eptc_CONF6_octanol
S	-1.410004	0.038713	-1.092678
O	-0.738774	1.012695	1.256092
N	0.942801	-0.039868	0.159413
C	1.930699	0.334179	1.165786
C	1.432166	-0.853152	-0.943185
C	2.808476	1.507031	0.741133
C	1.586547	-2.330049	-0.594754
C	-0.324101	0.393550	0.292059
C	2.041838	2.777724	0.411193
C	0.294809	-3.027423	-0.201184
C	-2.987423	0.647756	-0.439534
C	-3.664157	-0.325078	0.504656
H	2.557495	-0.537191	1.365685
H	1.419322	0.565352	2.098160
H	2.399924	-0.451689	-1.251453
H	0.786038	-0.740358	-1.814276
H	3.506401	1.697686	1.560802
H	3.426191	1.219265	-0.114220
H	2.019160	-2.820938	-1.470510
H	2.324507	-2.442485	0.204255
H	1.433922	3.113807	1.252620
H	2.729055	3.586994	0.160009
H	1.380618	2.642693	-0.446459
H	0.481069	-4.078539	0.024182
H	-0.155587	-2.583207	0.687983
H	-0.445401	-2.988473	-1.001099
H	-2.831103	1.622513	0.019796
H	-3.599437	0.809554	-1.328541
H	-4.617674	0.086957	0.840827
H	-3.866857	-1.276673	0.013457
H	-3.058169	-0.521132	1.388198

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	C11	1.812672
S1	C8	1.795158
O2	C8	1.218464
N3	C4	1.458986
N3	C5	1.454865
N3	C8	1.345543
C4	C6	1.525256
C4	H13	1.091842
C4	H14	1.088241
C5	C7	1.525275
C5	H15	1.092134
C5	H16	1.090414
C6	C9	1.520281
C6	H18	1.093622
C6	H17	1.093300
C7	C10	1.519808
C7	H20	1.093454
C7	H19	1.093195
C9	H23	1.091335
C9	H21	1.091106
C9	H22	1.090999
C10	H25	1.091239
C10	H24	1.091021
C10	H26	1.090547
C11	C12	1.515213
C11	H28	1.091363
C11	H27	1.088839
C12	H29	1.091778
C12	H30	1.089907
C12	H31	1.089176

Solvation input


CPCM Dielectric	-0.01573723Eh
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	-882.67472575	Eh
Nuclear Repulsion	887.93299811	Eh
Electronic Energy	-1770.60772386	Eh
One Electron Energy	-2970.05193723	Eh
Two Electron Energy	1199.44421337	Eh
Potential Energy	-1762.31714598	Eh
Kinetic Energy	879.64242023	Eh
Virial Ratio	2.00344720
Dispersion correction	-0.013420637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.60011	-4.65196	0.94815
y	-3.19660	2.44690	-0.74969
z	2.03465	-2.73374	-0.69909
μ [Debye]			3.54920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.67472575	Eh
CPCM Dielectric	-0.01573723	Eh
Nuclear Repulsion	887.93299811	Eh
Dispersion correction	-0.013420637	Eh

Report data

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