EPN_CONF6_octanol

Title:	EPN_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384338
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_CONF6_octanol
S	1.178653	1.748960	-1.816829
P	1.504694	0.909346	-0.117119
O	0.170545	0.778084	0.837190
O	2.446986	1.671693	0.915191
O	-5.789516	-0.902231	0.564619
O	-5.089588	-1.862398	-1.206587
N	-4.914066	-1.183073	-0.221384
C	2.223130	-0.732459	-0.120185
C	-1.046113	0.285132	0.507991
C	2.329194	-1.445404	1.075206
C	2.692500	-1.282728	-1.307967
C	2.351070	3.099003	1.127193
C	2.907345	-2.703837	1.071868
C	3.270882	-2.543604	-1.302556
C	-1.272413	-0.547495	-0.583740
C	-2.093240	0.636514	1.356135
C	3.379421	-3.251862	-0.114785
C	-3.582074	-0.673993	0.029553
C	-2.546801	-1.026686	-0.822526
C	-3.363727	0.154364	1.122720
C	3.560446	3.787485	0.549547
H	1.963612	-1.030987	2.006305
H	2.605646	-0.730402	-2.235013
H	1.432250	3.495640	0.689968
H	2.290476	3.238978	2.206178
H	2.989903	-3.258217	1.997418
H	3.636230	-2.970783	-2.226990
H	-0.475952	-0.841585	-1.252716
H	-1.906985	1.286006	2.201152
H	3.830584	-4.235687	-0.111557
H	-2.712396	-1.675369	-1.670419
H	-4.167592	0.432058	1.788932
H	4.484272	3.405253	0.984526
H	3.607653	3.667450	-0.532915
H	3.505957	4.854806	0.767185

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	1.923608
P2	O3	1.645566
P2	C8	1.792117
P2	O4	1.592090
O3	C9	1.353377
O4	C12	1.446153
O5	N7	1.209581
O6	N7	1.209510
N7	C18	1.447872
C8	C11	1.390658
C8	C10	1.395887
C9	C16	1.392585
C9	C15	1.391530
C10	H22	1.082745
C10	C13	1.384891
C11	C14	1.387214
C11	H23	1.082600
C12	H25	1.089712
C12	C21	1.506742
C12	H24	1.092116
C13	H26	1.082033
C13	C17	1.389724
C14	C17	1.387159
C14	H27	1.081915
C15	C19	1.382283
C15	H28	1.080911
C16	C20	1.378800
C16	H29	1.081936
C17	H30	1.082345
C18	C20	1.388836
C18	C19	1.386442
C19	H31	1.080340
C20	H32	1.080348
C21	H34	1.090120
C21	H35	1.090646
C21	H33	1.090304

Solvation input


CPCM Dielectric	-0.02442900Eh
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	-1637.21971406	Eh
Nuclear Repulsion	1945.40639910	Eh
Electronic Energy	-3582.62611316	Eh
One Electron Energy	-6112.32777901	Eh
Two Electron Energy	2529.70166584	Eh
Potential Energy	-3269.31678924	Eh
Kinetic Energy	1632.09707517	Eh
Virial Ratio	2.00313869
Dispersion correction	-0.016735707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.85556	-15.01803	2.83753
y	4.66893	-4.67649	-0.00756
z	4.93498	-3.41409	1.52089
μ [Debye]			8.18315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21971406	Eh
Final Single Point Energy	-1637.23644977
CPCM Dielectric	-0.024429	Eh
Nuclear Repulsion	1945.4063991	Eh
Dispersion correction	-0.016735707	Eh

Report data

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