EPN_CONF12_octanol

Title:	EPN_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384361
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
EPN_CONF12_octanol
S	2.796821	1.701949	-1.971111
P	1.683081	0.931865	-0.608899
O	0.167119	0.754650	-1.212974
O	1.513360	1.764210	0.741673
O	-5.546401	-1.223009	0.159590
O	-4.613367	-1.586484	2.042846
N	-4.587363	-1.202868	0.896291
C	2.133643	-0.696398	-0.004508
C	-0.953208	0.271743	-0.616372
C	2.861338	-0.841508	1.174553
C	1.820244	-1.816112	-0.774503
C	1.562823	3.204921	0.790847
C	3.260492	-2.104681	1.584873
C	2.218033	-3.074619	-0.353471
C	-2.079266	0.219001	-1.435325
C	-1.028509	-0.149563	0.708463
C	2.938072	-3.220110	0.824792
C	-3.337913	-0.690485	0.374919
C	-3.274461	-0.259364	-0.943656
C	-2.225560	-0.637162	1.199901
C	0.317301	3.845755	0.230553
H	3.118667	0.018462	1.778416
H	1.264744	-1.717745	-1.699137
H	1.680834	3.439225	1.847583
H	2.455419	3.551072	0.266083
H	3.824398	-2.215292	2.501770
H	1.966188	-3.942487	-0.948512
H	-2.011738	0.554628	-2.461670
H	-0.182987	-0.110247	1.378749
H	3.248402	-4.204528	1.150346
H	-4.138819	-0.295097	-1.590786
H	-2.272928	-0.967646	2.227494
H	0.377906	4.923608	0.387498
H	0.213325	3.678615	-0.842026
H	-0.582002	3.487377	0.732288

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	P2	1.920695
P2	O4	1.595509
P2	C8	1.794306
P2	O3	1.641479
O3	C9	1.358037
O4	C12	1.442398
O5	N7	1.209499
O6	N7	1.209308
N7	C18	1.447581
C8	C10	1.393119
C8	C11	1.394586
C9	C16	1.392249
C9	C15	1.393367
C10	H22	1.081858
C10	C13	1.386828
C11	H23	1.083146
C11	C14	1.385404
C12	H24	1.088814
C12	H25	1.091753
C12	C21	1.508616
C13	C17	1.387753
C13	H26	1.082093
C14	C17	1.388498
C14	H27	1.081986
C15	H28	1.081938
C15	C19	1.378065
C16	H29	1.079693
C16	C20	1.382821
C17	H30	1.082298
C18	C19	1.388716
C18	C20	1.385918
C19	H31	1.080356
C20	H32	1.080468
C21	H33	1.090904
C21	H35	1.090375
C21	H34	1.090492

Solvation input


CPCM Dielectric	-0.02631379Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1637.21848972	Eh
Nuclear Repulsion	1972.85053964	Eh
Electronic Energy	-3610.06902936	Eh
One Electron Energy	-6166.74292516	Eh
Two Electron Energy	2556.67389581	Eh
Potential Energy	-3269.30021561	Eh
Kinetic Energy	1632.08172589	Eh
Virial Ratio	2.00314737
Dispersion correction	-0.018189452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.61428	-5.19733	1.41695
y	5.04798	-4.89366	0.15432
z	5.21454	-4.26007	0.95447
μ [Debye]			4.36018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21848972	Eh
Final Single Point Energy	-1637.23667917
CPCM Dielectric	-0.02631379	Eh
Nuclear Repulsion	1972.85053964	Eh
Dispersion correction	-0.018189452	Eh

Report data

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