Phosalone_CONF94_water

Title:	Phosalone_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381234
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_CONF94_water
Cl	5.153746	-2.110723	-0.628212
S	-1.070846	0.302672	2.041243
S	-3.305426	-1.746631	0.834478
P	-2.107761	-0.326980	0.338998
O	1.432822	1.279505	-1.682255
O	-1.016853	-0.624447	-0.788346
O	-2.719517	0.989032	-0.320288
O	-0.313499	2.656424	-1.335102
N	0.752959	1.542803	0.402549
C	1.801778	0.636294	0.432174
C	-0.157865	1.792911	1.475027
C	2.209209	0.488052	-0.882036
C	0.514432	1.904912	-0.896672
C	2.431015	-0.045470	1.451347
C	3.231160	-0.341432	-1.267570
C	3.475677	-0.895483	1.095795
C	3.856168	-1.035075	-0.233063
C	-0.644888	-1.963518	-1.185500
C	-3.783648	1.720779	0.329202
C	0.193133	-2.677453	-0.155631
C	-5.060296	1.577288	-0.458162
H	0.381836	2.130484	2.359920
H	-0.850928	2.579464	1.187549
H	2.138234	0.056843	2.487006
H	3.527598	-0.448215	-2.301980
H	3.989610	-1.452518	1.866824
H	-1.548814	-2.529239	-1.414890
H	-0.090093	-1.825848	-2.111717
H	-3.920525	1.374763	1.356519
H	-3.455259	2.758280	0.371302
H	0.475895	-3.651433	-0.556661
H	1.108216	-2.134453	0.075884
H	-0.354981	-2.850339	0.770671
H	-4.941708	1.934574	-1.481252
H	-5.396673	0.541081	-0.484514
H	-5.841192	2.173032	0.015344

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	1.731147
S2	P4	2.090285
S2	C11	1.837103
S3	P4	1.922319
P4	O7	1.593986
P4	O6	1.596706
O5	C12	1.367306
O5	C13	1.360777
O6	C18	1.445407
O7	C19	1.445568
O8	C13	1.201025
N9	C10	1.386599
N9	C13	1.369669
N9	C11	1.429113
C10	C14	1.378207
C10	C12	1.383880
C11	H23	1.087035
C11	H22	1.090077
C12	C15	1.371519
C14	H24	1.081100
C14	C16	1.392931
C15	C17	1.393550
C15	H25	1.081334
C16	H26	1.081157
C16	C17	1.389289
C18	H28	1.088406
C18	H27	1.090753
C18	C20	1.507519
C19	H29	1.092631
C19	H30	1.089045
C19	C21	1.506772
C20	H32	1.088956
C20	H31	1.090604
C20	H33	1.090116
C21	H34	1.090151
C21	H36	1.090375
C21	H35	1.089756

Solvation input


CPCM Dielectric	-0.03694914Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2420.15513319	Eh
Nuclear Repulsion	2508.63506577	Eh
Electronic Energy	-4928.79019895	Eh
One Electron Energy	-8323.10843672	Eh
Two Electron Energy	3394.31823776	Eh
Potential Energy	-4834.10043390	Eh
Kinetic Energy	2413.94530071	Eh
Virial Ratio	2.00257248
Dispersion correction	-0.023668688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.70183	20.80893	1.10710
y	2.88794	-2.37975	0.50819
z	1.80496	-0.31749	1.48747
μ [Debye]			4.88693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15513319	Eh
Final Single Point Energy	-2420.17880187
CPCM Dielectric	-0.03694914	Eh
Nuclear Repulsion	2508.63506577	Eh
Dispersion correction	-0.023668688	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License