eptc_CONF41_octanol

Title:	eptc_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368166
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
eptc_CONF41_octanol
S	-1.652758	-0.481519	-0.014789
O	-0.637081	1.782405	0.847384
N	0.824861	0.043643	0.776195
C	1.920586	0.836135	1.320680
C	1.104012	-1.337806	0.415792
C	2.949689	1.280410	0.287457
C	1.388535	-1.578903	-1.063411
C	-0.380209	0.616948	0.601276
C	2.372958	2.121896	-0.839957
C	1.607523	-3.057789	-1.340002
C	-3.080842	0.638674	-0.039790
C	-4.253645	-0.100620	-0.657935
H	2.410897	0.234201	2.088787
H	1.503212	1.706417	1.823544
H	0.279373	-1.977634	0.745289
H	1.965713	-1.652743	1.007023
H	3.711145	1.853852	0.822857
H	3.467707	0.409257	-0.122433
H	0.557074	-1.210904	-1.668253
H	2.270870	-1.011521	-1.366085
H	3.157061	2.430717	-1.532643
H	1.629452	1.572701	-1.420232
H	1.894592	3.026554	-0.461338
H	0.723074	-3.646208	-1.087524
H	1.827903	-3.232946	-2.393280
H	2.443695	-3.453732	-0.759900
H	-3.313233	0.951185	0.977739
H	-2.833483	1.524180	-0.623630
H	-4.518197	-0.995196	-0.093221
H	-5.127129	0.551304	-0.669031
H	-4.047769	-0.396447	-1.687120

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	C8	1.790404
S1	C11	1.815181
O2	C8	1.218541
N3	C8	1.345908
N3	C5	1.454722
N3	C4	1.457779
C4	C6	1.524462
C4	H14	1.088331
C4	H13	1.092116
C5	C7	1.525491
C5	H15	1.094522
C5	H16	1.091452
C6	H17	1.093300
C6	C9	1.520454
C6	H18	1.093279
C7	C10	1.520382
C7	H20	1.091810
C7	H19	1.092055
C9	H23	1.091143
C9	H21	1.090872
C9	H22	1.091391
C10	H26	1.092004
C10	H25	1.090249
C10	H24	1.091894
C11	C12	1.517935
C11	H28	1.089117
C11	H27	1.089511
C12	H30	1.090001
C12	H29	1.090484
C12	H31	1.090468

Solvation input


CPCM Dielectric	-0.01634251Eh
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	-882.67478134	Eh
Nuclear Repulsion	874.96586614	Eh
Electronic Energy	-1757.64064749	Eh
One Electron Energy	-2943.98415615	Eh
Two Electron Energy	1186.34350867	Eh
Potential Energy	-1762.32303400	Eh
Kinetic Energy	879.64825266	Eh
Virial Ratio	2.00344061
Dispersion correction	-0.012553017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.54805	-6.80748	0.74057
y	-3.38831	2.28017	-1.10814
z	-6.16339	5.96642	-0.19697
μ [Debye]			3.42457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.67478134	Eh
Final Single Point Energy	-882.68733436
CPCM Dielectric	-0.01634251	Eh
Nuclear Repulsion	874.96586614	Eh
Dispersion correction	-0.012553017	Eh

Report data

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