Phosalone_CONF285_octanol

Title:	Phosalone_CONF285_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381386
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15ClNO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phosalone_CONF285_octanol
Cl	4.663655	-0.738321	-1.964890
S	-2.250913	0.602502	1.850301
S	-3.825342	-0.714240	-0.743255
P	-2.093514	-0.312852	-0.013848
O	1.303941	2.554520	0.103897
O	-1.073798	-1.535792	0.153633
O	-1.189731	0.747789	-0.797233
O	-0.333748	3.321505	1.448005
N	0.446712	1.146999	1.570289
C	1.413174	0.448951	0.859244
C	-0.518012	0.609570	2.475943
C	1.933966	1.356783	-0.047735
C	0.379690	2.427575	1.091848
C	1.895252	-0.840740	0.917927
C	2.932215	1.048381	-0.937734
C	2.906306	-1.188067	0.027320
C	3.405625	-0.259253	-0.875957
C	-1.493647	-2.889974	0.407246
C	-1.103973	0.800765	-2.237317
C	-1.966203	-3.104377	1.823477
C	-0.344758	-0.359350	-2.830541
H	-0.224138	-0.398988	2.752094
H	-0.568197	1.207167	3.386032
H	1.514212	-1.569526	1.619299
H	3.321800	1.774159	-1.638018
H	3.303543	-2.193386	0.044959
H	-2.267272	-3.167507	-0.311159
H	-0.610087	-3.491225	0.198164
H	-2.112263	0.868765	-2.651540
H	-0.595693	1.741828	-2.441813
H	-1.215967	-2.794080	2.551988
H	-2.897636	-2.577927	2.033226
H	-2.150785	-4.169501	1.972528
H	-0.886126	-1.301134	-2.737585
H	-0.198768	-0.170825	-3.894969
H	0.639913	-0.472704	-2.375625

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.731450
S2	P4	2.082714
S2	C11	1.842396
S3	P4	1.921555
P4	O7	1.598585
P4	O6	1.601079
O5	C12	1.361799
O5	C13	1.358824
O6	C18	1.440278
O7	C19	1.443608
O8	C13	1.197895
N9	C10	1.388130
N9	C13	1.368676
N9	C11	1.428192
C10	C12	1.384917
C10	C14	1.378095
C11	H23	1.089909
C11	H22	1.086191
C12	C15	1.372484
C14	H24	1.080853
C14	C16	1.391419
C15	H25	1.081170
C15	C17	1.392063
C16	H26	1.081099
C16	C17	1.388497
C18	C20	1.508306
C18	H27	1.091616
C18	H28	1.088989
C19	C21	1.508041
C19	H30	1.088929
C19	H29	1.092178
C20	H31	1.090810
C20	H32	1.090281
C20	H33	1.091227
C21	H35	1.090808
C21	H36	1.090585
C21	H34	1.090265

Solvation input


CPCM Dielectric	-0.03263490Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2420.16115591	Eh
Nuclear Repulsion	2538.89977867	Eh
Electronic Energy	-4959.06093458	Eh
One Electron Energy	-8383.11807203	Eh
Two Electron Energy	3424.05713745	Eh
Potential Energy	-4834.12635079	Eh
Kinetic Energy	2413.96519489	Eh
Virial Ratio	2.00256672
Dispersion correction	-0.024669512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.86010	10.64056	1.78046
y	-14.89790	12.29669	-2.60122
z	0.96530	-0.30775	0.65755
μ [Debye]			8.18472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16115591	Eh
Final Single Point Energy	-2420.18582542
CPCM Dielectric	-0.0326349	Eh
Nuclear Repulsion	2538.89977867	Eh
Dispersion correction	-0.024669512	Eh

Report data

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