Phosalone_CONF92_octanol

Title:	Phosalone_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381339
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_CONF92_octanol
Cl	5.415359	1.260838	-2.398310
S	-0.621872	-1.918189	0.416325
S	-3.302855	-0.484339	1.982560
P	-2.365172	-0.768768	0.326526
O	1.426386	2.227846	0.693930
O	-3.155226	-1.548654	-0.825845
O	-1.835288	0.530824	-0.436390
O	-0.287038	1.841624	2.099020
N	1.001985	0.127731	1.208987
C	2.076442	0.117897	0.334787
C	0.316279	-1.021912	1.705912
C	2.324698	1.446725	0.033353
C	0.600202	1.420617	1.412800
C	2.852337	-0.886639	-0.202377
C	3.334028	1.855607	-0.799833
C	3.886634	-0.505348	-1.053502
C	4.114006	0.834039	-1.337897
C	-4.238506	-2.464339	-0.565310
C	-2.651053	1.720877	-0.538261
C	-3.749453	-3.807675	-0.086787
C	-1.906469	2.721659	-1.381806
H	1.033597	-1.742494	2.097132
H	-0.347981	-0.734196	2.519610
H	2.684885	-1.931722	0.018176
H	3.510967	2.898926	-1.020866
H	4.516828	-1.266276	-1.492327
H	-4.927519	-2.016575	0.152723
H	-4.758002	-2.554397	-1.518306
H	-3.611472	1.466939	-0.992570
H	-2.840308	2.112353	0.462487
H	-3.278575	-3.746696	0.894862
H	-4.601403	-4.483340	-0.000282
H	-3.042993	-4.252176	-0.788144
H	-1.728485	2.347251	-2.390008
H	-2.503917	3.630142	-1.463677
H	-0.949942	2.992760	-0.934529

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	1.732095
S2	C11	1.829337
S2	P4	2.090054
S3	P4	1.924214
P4	O6	1.600115
P4	O7	1.597422
O5	C12	1.361424
O5	C13	1.360505
O6	C18	1.442170
O7	C19	1.446401
O8	C13	1.198057
N9	C13	1.369132
N9	C10	1.385200
N9	C11	1.427868
C10	C14	1.378278
C10	C12	1.385019
C11	H22	1.089420
C11	H23	1.089094
C12	C15	1.371178
C14	C16	1.392683
C14	H24	1.081149
C15	C17	1.393370
C15	H25	1.081054
C16	H26	1.081075
C16	C17	1.387997
C18	C20	1.507551
C18	H28	1.089123
C18	H27	1.091239
C19	H30	1.091131
C19	C21	1.505835
C19	H29	1.092376
C20	H31	1.090449
C20	H32	1.090791
C20	H33	1.090215
C21	H36	1.090182
C21	H34	1.090106
C21	H35	1.090407

Solvation input


CPCM Dielectric	-0.02876828Eh
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	-2420.16588926	Eh
Nuclear Repulsion	2422.63846306	Eh
Electronic Energy	-4842.80435232	Eh
One Electron Energy	-8151.67700427	Eh
Two Electron Energy	3308.87265194	Eh
Potential Energy	-4834.12191954	Eh
Kinetic Energy	2413.95603028	Eh
Virial Ratio	2.00257248
Dispersion correction	-0.020192042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.90314	25.24652	0.34338
y	-7.85898	6.25042	-1.60856
z	-1.58787	0.56785	-1.02002
μ [Debye]			4.91944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16588926	Eh
Final Single Point Energy	-2420.1860813
CPCM Dielectric	-0.02876828	Eh
Nuclear Repulsion	2422.63846306	Eh
Dispersion correction	-0.020192042	Eh

Report data

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