Phosalone_CONF118_octanol

Title:	Phosalone_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381439
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_CONF118_octanol
Cl	5.181922	-2.028202	-0.770357
S	-0.738702	1.099038	1.999251
S	-3.065935	-1.209371	2.157414
P	-2.104565	-0.067875	0.945989
O	1.051301	0.633950	-2.272737
O	-1.304218	-0.808731	-0.230604
O	-2.909760	1.027510	0.121997
O	-0.758124	1.963339	-2.127310
N	0.649619	1.576416	-0.321835
C	1.782317	0.796199	-0.164826
C	-0.062956	2.235789	0.722759
C	2.009080	0.214412	-1.400555
C	0.194213	1.454052	-1.608071
C	2.608108	0.533420	0.906360
C	3.039276	-0.656930	-1.644853
C	3.664971	-0.347518	0.691880
C	3.863218	-0.926963	-0.554173
C	-0.522816	-1.997309	0.005616
C	-3.969332	0.669228	-0.799041
C	-0.357751	-2.730998	-1.299029
C	-5.317517	0.923521	-0.175918
H	0.603967	2.896190	1.278251
H	-0.855853	2.844031	0.295834
H	2.457504	0.978078	1.880107
H	3.195355	-1.106566	-2.615832
H	4.332867	-0.580566	1.509437
H	0.443613	-1.704894	0.422361
H	-1.028210	-2.629066	0.739501
H	-3.812595	1.294766	-1.676761
H	-3.871360	-0.371193	-1.115124
H	0.126455	-2.115828	-2.057381
H	0.267313	-3.608992	-1.133653
H	-1.317296	-3.071880	-1.688549
H	-5.424403	1.962117	0.137810
H	-6.094512	0.715804	-0.912636
H	-5.489612	0.278184	0.684964

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	1.731601
S2	C11	1.838006
S2	P4	2.082457
S3	P4	1.922185
P4	O6	1.604305
P4	O7	1.589708
O5	C12	1.361637
O5	C13	1.359760
O6	C18	1.441911
O7	C19	1.448920
O8	C13	1.198302
N9	C11	1.426083
N9	C10	1.384339
N9	C13	1.369953
C10	C14	1.377833
C10	C12	1.384530
C11	H22	1.090636
C11	H23	1.086696
C12	C15	1.371212
C14	C16	1.392484
C14	H24	1.081011
C15	H25	1.081357
C15	C17	1.393335
C16	C17	1.388419
C16	H26	1.081109
C18	H28	1.092304
C18	C20	1.505870
C18	H27	1.092322
C19	H29	1.089154
C19	C21	1.506834
C19	H30	1.091780
C20	H33	1.090254
C20	H31	1.089948
C20	H32	1.090380
C21	H35	1.090697
C21	H34	1.090198
C21	H36	1.089584

Solvation input


CPCM Dielectric	-0.02866019Eh
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	-2420.16604372	Eh
Nuclear Repulsion	2486.71688639	Eh
Electronic Energy	-4906.88293011	Eh
One Electron Energy	-8278.87194601	Eh
Two Electron Energy	3371.98901591	Eh
Potential Energy	-4834.12304866	Eh
Kinetic Energy	2413.95700494	Eh
Virial Ratio	2.00257214
Dispersion correction	-0.022970751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.77593	22.08960	1.31367
y	-0.71485	1.13528	0.42042
z	-3.68063	3.61163	-0.06900
μ [Debye]			3.51030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16604372	Eh
Final Single Point Energy	-2420.18901447
CPCM Dielectric	-0.02866019	Eh
Nuclear Repulsion	2486.71688639	Eh
Dispersion correction	-0.022970751	Eh

Report data

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