eptc_CONF15_octanol

Title:	eptc_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/259349
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H19NOS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

31
eptc_CONF15_octanol
S	-1.587852	-0.678865	0.627978
O	-0.823928	0.970040	-1.277381
N	0.875541	-0.015442	-0.162319
C	1.861613	0.697236	-0.971441
C	1.380826	-0.963962	0.817634
C	2.046987	2.161392	-0.587727
C	1.887958	-2.266392	0.207921
C	-0.424909	0.211137	-0.411517
C	2.453542	2.376421	0.861382
C	0.834654	-3.070606	-0.535809
C	-3.153475	0.016927	0.034866
C	-3.462323	1.393972	0.585863
H	1.596980	0.618197	-2.027541
H	2.809673	0.170608	-0.854261
H	0.612136	-1.174291	1.562395
H	2.191986	-0.480394	1.365389
H	2.816842	2.569065	-1.248296
H	1.135312	2.721275	-0.803596
H	2.728197	-2.054736	-0.459611
H	2.299661	-2.863590	1.025654
H	1.692069	2.015842	1.555258
H	3.390481	1.867328	1.098100
H	2.598197	3.437937	1.069072
H	0.417564	-2.516817	-1.378260
H	1.268483	-3.987169	-0.937525
H	0.008238	-3.355972	0.115982
H	-3.158965	0.001324	-1.054121
H	-3.901920	-0.704414	0.365328
H	-3.510236	1.383181	1.674603
H	-2.715807	2.127252	0.285106
H	-4.430441	1.733612	0.212590

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	1.813032
S1	C8	1.795854
O2	C8	1.218553
N3	C4	1.461139
N3	C5	1.454411
N3	C8	1.343357
C4	C6	1.524911
C4	H13	1.091616
C4	H14	1.090819
C5	C7	1.524879
C5	H16	1.091721
C5	H15	1.090776
C6	C9	1.520343
C6	H17	1.093264
C6	H18	1.091430
C7	C10	1.519653
C7	H19	1.093800
C7	H20	1.093084
C9	H22	1.092276
C9	H21	1.091477
C9	H23	1.091273
C10	H24	1.091041
C10	H25	1.090720
C10	H26	1.090518
C11	C12	1.515004
C11	H28	1.090737
C11	H27	1.089113
C12	H31	1.091760
C12	H29	1.089847
C12	H30	1.088779

Solvation input


CPCM Dielectric	-0.01534650Eh
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	-882.67462429	Eh
Nuclear Repulsion	884.93869515	Eh
Electronic Energy	-1767.61331944	Eh
One Electron Energy	-2964.01632169	Eh
Two Electron Energy	1196.40300224	Eh
Potential Energy	-1762.32133416	Eh
Kinetic Energy	879.64670987	Eh
Virial Ratio	2.00344219
Dispersion correction	-0.013192198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.66322	-6.70322	0.96000
y	1.28526	-1.89569	-0.61043
z	1.52413	-0.80044	0.72369
μ [Debye]			3.42715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.67462429	Eh
CPCM Dielectric	-0.0153465	Eh
Nuclear Repulsion	884.93869515	Eh
Dispersion correction	-0.013192198	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License