Phosalone_CONF467_octanol

Title:	Phosalone_CONF467_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381363
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_CONF467_octanol
Cl	5.080713	-0.452367	-1.595979
S	-2.284988	0.701857	1.283471
S	-3.774706	-0.989500	-1.086175
P	-2.093776	-0.779715	-0.176628
O	1.602677	2.747962	0.418867
O	-1.473709	-2.045196	0.576741
O	-0.807182	-0.429036	-1.048089
O	-0.212977	3.425256	1.573831
N	0.413891	1.203722	1.447353
C	1.452978	0.546023	0.807834
C	-0.681098	0.638365	2.169157
C	2.180618	1.538780	0.172633
C	0.508020	2.544069	1.198209
C	1.839479	-0.774207	0.724623
C	3.302433	1.289730	-0.577301
C	2.973177	-1.061400	-0.028671
C	3.679201	-0.047526	-0.663141
C	-2.285678	-2.841259	1.466545
C	-0.868694	0.246274	-2.318904
C	-2.643164	-4.152344	0.814701
C	-1.234843	1.704742	-2.204216
H	-0.441884	-0.382610	2.455135
H	-0.853463	1.202619	3.085588
H	1.292035	-1.568898	1.211205
H	3.852940	2.080703	-1.067633
H	3.300427	-2.087807	-0.119889
H	-1.685713	-2.995314	2.363017
H	-3.184630	-2.295289	1.763542
H	0.131912	0.130878	-2.733158
H	-1.565778	-0.281933	-2.972117
H	-3.268801	-4.003309	-0.065132
H	-1.752672	-4.708341	0.520524
H	-3.200650	-4.765382	1.523873
H	-1.172371	2.155681	-3.195616
H	-2.253201	1.849225	-1.843052
H	-0.550943	2.247802	-1.552231

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	1.731565
S2	C11	1.833285
S2	P4	2.088901
S3	P4	1.922709
P4	O7	1.593030
P4	O6	1.597964
O5	C13	1.359125
O5	C12	1.362633
O6	C18	1.443870
O7	C19	1.440416
O8	C13	1.198924
N9	C11	1.428156
N9	C10	1.386093
N9	C13	1.366552
C10	C12	1.385102
C10	C14	1.378156
C11	H22	1.086921
C11	H23	1.089926
C12	C15	1.372187
C14	C16	1.391116
C14	H24	1.080736
C15	H25	1.081259
C15	C17	1.391968
C16	C17	1.388871
C16	H26	1.081168
C18	C20	1.507196
C18	H27	1.089657
C18	H28	1.092888
C19	C21	1.508094
C19	H30	1.091612
C19	H29	1.089098
C20	H33	1.090656
C20	H32	1.090252
C20	H31	1.089834
C21	H35	1.090123
C21	H34	1.090927
C21	H36	1.089825

Solvation input


CPCM Dielectric	-0.03105943Eh
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	-2420.16436985	Eh
Nuclear Repulsion	2478.07568858	Eh
Electronic Energy	-4898.24005843	Eh
One Electron Energy	-8261.13505847	Eh
Two Electron Energy	3362.89500003	Eh
Potential Energy	-4834.13453839	Eh
Kinetic Energy	2413.97016853	Eh
Virial Ratio	2.00256598
Dispersion correction	-0.022598754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.43033	16.54406	1.11373
y	-11.49792	9.49973	-1.99819
z	1.51176	-0.47926	1.03250
μ [Debye]			6.37945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16436985	Eh
Final Single Point Energy	-2420.18696861
CPCM Dielectric	-0.03105943	Eh
Nuclear Repulsion	2478.07568858	Eh
Dispersion correction	-0.022598754	Eh

Report data

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