EPN_CONF38_octanol

Title:	EPN_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384348
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_CONF38_octanol
S	1.094220	0.987410	-2.040844
P	1.429956	0.250550	-0.294768
O	0.308160	-0.818614	0.244927
O	1.502311	1.300206	0.911236
O	-5.782956	-0.073990	-0.778163
O	-5.674020	0.532258	1.263315
N	-5.166335	0.137743	0.239590
C	2.886789	-0.774574	-0.087924
C	-1.029869	-0.543271	0.227254
C	3.655548	-1.116192	-1.194745
C	3.237251	-1.242087	1.179736
C	1.357589	2.726788	0.771604
C	4.771268	-1.926063	-1.037699
C	4.351889	-2.050318	1.328287
C	-1.767691	-0.807027	-0.919243
C	-1.636378	-0.046942	1.372803
C	5.118184	-2.393701	0.220834
C	-3.732455	-0.089190	0.231178
C	-3.131067	-0.581474	-0.918582
C	-2.999794	0.179768	1.378193
C	-0.078362	3.161153	0.917510
H	3.385665	-0.752425	-2.178044
H	2.649719	-0.983996	2.051811
H	1.977001	3.152907	1.560153
H	1.768882	3.048512	-0.186630
H	5.366785	-2.191812	-1.901088
H	4.623079	-2.414161	2.310620
H	-1.283315	-1.201409	-1.801602
H	-1.049703	0.147886	2.260277
H	5.986821	-3.028063	0.341731
H	-3.705709	-0.792530	-1.808746
H	-3.472769	0.561755	2.271136
H	-0.704138	2.762579	0.118536
H	-0.497227	2.856375	1.876594
H	-0.125829	4.250041	0.865774

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	1.924698
P2	O3	1.640978
P2	C8	1.793328
P2	O4	1.600456
O3	C9	1.366180
O4	C12	1.440687
O5	N7	1.208666
O6	N7	1.208883
N7	C18	1.451751
C8	C10	1.390232
C8	C11	1.395834
C9	C16	1.387976
C9	C15	1.388670
C10	C13	1.387583
C10	H22	1.082608
C11	H23	1.082737
C11	C14	1.384819
C12	H24	1.089522
C12	H25	1.091275
C12	C21	1.507288
C13	C17	1.386702
C13	H26	1.081991
C14	H27	1.082083
C14	C17	1.389810
C15	H28	1.081071
C15	C19	1.381908
C16	C20	1.382147
C16	H29	1.081552
C17	H30	1.082387
C18	C19	1.387789
C18	C20	1.387362
C19	H31	1.080347
C20	H32	1.080262
C21	H35	1.091149
C21	H33	1.090329
C21	H34	1.090037

Solvation input


CPCM Dielectric	-0.02334105Eh
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	-1637.21853645	Eh
Nuclear Repulsion	1954.92025715	Eh
Electronic Energy	-3592.13879360	Eh
One Electron Energy	-6131.52922217	Eh
Two Electron Energy	2539.39042857	Eh
Potential Energy	-3269.31791311	Eh
Kinetic Energy	1632.09937666	Eh
Virial Ratio	2.00313655
Dispersion correction	-0.017589895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.52149	-9.60297	2.91851
y	5.00467	-5.26514	-0.26047
z	5.67432	-4.41725	1.25707
μ [Debye]			8.10423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21853645	Eh
Final Single Point Energy	-1637.23612635
CPCM Dielectric	-0.02334105	Eh
Nuclear Repulsion	1954.92025715	Eh
Dispersion correction	-0.017589895	Eh

Report data

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