EPN_CONF39_octanol

Title:	EPN_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384347
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_CONF39_octanol
S	1.128391	0.969081	-2.089321
P	1.429667	0.236162	-0.335166
O	0.314839	-0.855466	0.173609
O	1.448777	1.285684	0.871998
O	-5.776749	0.024190	-0.734374
O	-5.631329	0.543457	1.328935
N	-5.144175	0.180867	0.283594
C	2.900795	-0.759231	-0.089304
C	-1.022019	-0.574288	0.187295
C	3.726479	-1.052784	-1.168488
C	3.210443	-1.244651	1.182467
C	1.255746	2.706515	0.736150
C	4.858631	-1.832607	-0.980178
C	4.342451	-2.021586	1.362491
C	-1.774372	-0.752003	-0.966331
C	-1.611672	-0.154341	1.371721
C	5.165459	-2.317271	0.282353
C	-3.716688	-0.080688	0.249100
C	-3.133960	-0.505299	-0.936767
C	-2.970971	0.092338	1.406117
C	-0.196514	3.090201	0.863420
H	3.488104	-0.674441	-2.154449
H	2.577358	-1.025009	2.033042
H	1.848915	3.150102	1.535106
H	1.668776	3.045886	-0.215189
H	5.499224	-2.060236	-1.821881
H	4.582076	-2.399592	2.347706
H	-1.304505	-1.093507	-1.878108
H	-1.013975	-0.031773	2.264770
H	6.047999	-2.926779	0.427936
H	-3.719698	-0.645757	-1.833680
H	-3.430365	0.417933	2.327994
H	-0.616225	2.774183	1.818514
H	-0.280835	4.176578	0.806970
H	-0.798380	2.667565	0.058347

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	1.924837
P2	O3	1.641141
P2	C8	1.793174
P2	O4	1.599721
O3	C9	1.366176
O4	C12	1.440304
O5	N7	1.208700
O6	N7	1.208937
N7	C18	1.451661
C8	C10	1.390167
C8	C11	1.396036
C9	C16	1.388132
C9	C15	1.388694
C10	C13	1.387571
C10	H22	1.082629
C11	H23	1.082828
C11	C14	1.384731
C12	H24	1.089472
C12	H25	1.091243
C12	C21	1.507472
C13	C17	1.386733
C13	H26	1.081960
C14	H27	1.082108
C14	C17	1.389773
C15	H28	1.081082
C15	C19	1.382106
C16	H29	1.081573
C16	C20	1.381929
C17	H30	1.082391
C18	C19	1.387857
C18	C20	1.387343
C19	H31	1.080403
C20	H32	1.080237
C21	H34	1.091106
C21	H35	1.090416
C21	H33	1.090059

Solvation input


CPCM Dielectric	-0.02327291Eh
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	-1637.21855720	Eh
Nuclear Repulsion	1957.32067321	Eh
Electronic Energy	-3594.53923041	Eh
One Electron Energy	-6136.30310729	Eh
Two Electron Energy	2541.76387688	Eh
Potential Energy	-3269.31921087	Eh
Kinetic Energy	1632.10065367	Eh
Virial Ratio	2.00313578
Dispersion correction	-0.017728568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.11885	-9.25292	2.86593
y	4.91932	-5.19938	-0.28007
z	5.72471	-4.45840	1.26631
μ [Debye]			7.99578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.2185572	Eh
Final Single Point Energy	-1637.23628577
CPCM Dielectric	-0.02327291	Eh
Nuclear Repulsion	1957.32067321	Eh
Dispersion correction	-0.017728568	Eh

Report data

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