Phosalone_CONF113_octanol

Title:	Phosalone_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381441
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_CONF113_octanol
Cl	5.055614	-1.875742	-0.749871
S	-0.779776	1.327006	2.045881
S	-2.727170	-1.302349	2.419158
P	-1.774646	-0.253782	1.121355
O	0.841345	0.627962	-2.281446
O	-0.603885	-0.973034	0.311881
O	-2.622678	0.389588	-0.073003
O	-0.956186	1.974667	-2.184158
N	0.478347	1.683200	-0.380702
C	1.629163	0.931779	-0.209290
C	-0.238576	2.381072	0.635649
C	1.827322	0.275184	-1.411760
C	-0.000042	1.487936	-1.650753
C	2.490788	0.746367	0.849021
C	2.863528	-0.593752	-1.635941
C	3.555800	-0.130325	0.654897
C	3.725897	-0.783049	-0.558214
C	-0.726753	-2.306690	-0.227993
C	-3.888225	1.039096	0.155160
C	-1.625586	-2.371969	-1.437904
C	-4.561894	1.237037	-1.177163
H	0.391040	3.140629	1.101081
H	-1.094316	2.881424	0.189639
H	2.361253	1.246226	1.798432
H	2.995285	-1.099860	-2.582428
H	4.251746	-0.303492	1.463815
H	0.293393	-2.586373	-0.486275
H	-1.070534	-2.981701	0.558761
H	-4.501126	0.419625	0.813608
H	-3.714497	1.995043	0.655393
H	-1.325846	-1.651913	-2.199840
H	-1.549616	-3.369025	-1.873934
H	-2.673050	-2.204609	-1.187478
H	-3.969143	1.867479	-1.839892
H	-4.749374	0.284712	-1.674004
H	-5.523364	1.726623	-1.019652

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	1.731721
S2	P4	2.084084
S2	C11	1.841930
S3	P4	1.921220
P4	O7	1.599867
P4	O6	1.594758
O5	C12	1.361234
O5	C13	1.358404
O6	C18	1.444022
O7	C19	1.440669
O8	C13	1.198182
N9	C11	1.426174
N9	C13	1.371136
N9	C10	1.385061
C10	C12	1.384311
C10	C14	1.377243
C11	H22	1.090858
C11	H23	1.087000
C12	C15	1.370777
C14	H24	1.080750
C14	C16	1.393027
C15	C17	1.393201
C15	H25	1.081362
C16	H26	1.081053
C16	C17	1.388027
C18	H27	1.088866
C18	H28	1.092157
C18	C20	1.508657
C19	H29	1.092221
C19	H30	1.092817
C19	C21	1.506020
C20	H33	1.089910
C20	H32	1.090878
C20	H31	1.090354
C21	H34	1.089964
C21	H36	1.090380
C21	H35	1.090377

Solvation input


CPCM Dielectric	-0.02803603Eh
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	-2420.16420900	Eh
Nuclear Repulsion	2510.55408318	Eh
Electronic Energy	-4930.71829218	Eh
One Electron Energy	-8326.93089006	Eh
Two Electron Energy	3396.21259788	Eh
Potential Energy	-4834.13663822	Eh
Kinetic Energy	2413.97242922	Eh
Virial Ratio	2.00256498
Dispersion correction	-0.023255586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.97847	24.52374	0.54527
y	2.03733	-1.12858	0.90875
z	-6.07626	6.03800	-0.03826
μ [Debye]			2.69552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.164209	Eh
Final Single Point Energy	-2420.18746459
CPCM Dielectric	-0.02803603	Eh
Nuclear Repulsion	2510.55408318	Eh
Dispersion correction	-0.023255586	Eh

Report data

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