Phosalone_CONF65_water

Title:	Phosalone_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381244
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_CONF65_water
Cl	5.055445	-2.186284	-0.778905
S	-0.747149	0.984901	2.211376
S	-3.209779	-1.196206	2.044356
P	-2.109892	-0.019111	0.998500
O	1.078660	0.816200	-2.038947
O	-1.259910	-0.707852	-0.176019
O	-2.814924	1.174710	0.216747
O	-0.658056	2.222911	-1.773571
N	0.737838	1.626126	-0.014402
C	1.817656	0.761047	0.074895
C	0.042373	2.206727	1.088031
C	2.013161	0.271081	-1.204120
C	0.269552	1.624082	-1.301211
C	2.624419	0.362404	1.118346
C	2.990927	-0.634379	-1.525193
C	3.629229	-0.557024	0.827514
C	3.798069	-1.038493	-0.464362
C	-0.518338	-1.927983	0.037826
C	-4.044522	1.001253	-0.526996
C	-0.326426	-2.610007	-1.291389
C	-3.872547	0.184053	-1.783372
H	0.737251	2.749795	1.728655
H	-0.695685	2.914825	0.723333
H	2.497804	0.733534	2.125767
H	3.121061	-1.008990	-2.530730
H	4.280936	-0.896624	1.620240
H	0.438850	-1.680686	0.501541
H	-1.068886	-2.575098	0.723852
H	-4.795342	0.561291	0.131431
H	-4.357254	2.015265	-0.764234
H	0.210442	-1.980986	-2.000667
H	0.258323	-3.517067	-1.140933
H	-1.281689	-2.895272	-1.731695
H	-3.661243	-0.864055	-1.573828
H	-4.804059	0.223053	-2.347858
H	-3.081389	0.583083	-2.417074

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	1.731287
S2	C11	1.837963
S2	P4	2.082349
S3	P4	1.920708
P4	O6	1.605095
P4	O7	1.591671
O5	C12	1.366522
O5	C13	1.360729
O6	C18	1.443738
O7	C19	1.447464
O8	C13	1.200907
N9	C11	1.426929
N9	C10	1.386486
N9	C13	1.369370
C10	C14	1.377887
C10	C12	1.383535
C11	H22	1.090036
C11	H23	1.085881
C12	C15	1.370756
C14	C16	1.392686
C14	H24	1.081049
C15	H25	1.080913
C15	C17	1.392892
C16	C17	1.388979
C16	H26	1.080955
C18	H28	1.092013
C18	C20	1.506253
C18	H27	1.091969
C19	H29	1.091249
C19	H30	1.087338
C19	C21	1.508599
C20	H33	1.089850
C20	H31	1.089482
C20	H32	1.089645
C21	H35	1.089899
C21	H34	1.089536
C21	H36	1.089373

Solvation input


CPCM Dielectric	-0.03472104Eh
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	-2420.15625968	Eh
Nuclear Repulsion	2510.35306647	Eh
Electronic Energy	-4930.50932615	Eh
One Electron Energy	-8326.39112403	Eh
Two Electron Energy	3395.88179789	Eh
Potential Energy	-4834.11072243	Eh
Kinetic Energy	2413.95446275	Eh
Virial Ratio	2.00256914
Dispersion correction	-0.023947750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.17644	18.68836	1.51192
y	-1.75631	2.06700	0.31069
z	-6.95848	7.15571	0.19723
μ [Debye]			3.95519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15625968	Eh
Final Single Point Energy	-2420.18020743
CPCM Dielectric	-0.03472104	Eh
Nuclear Repulsion	2510.35306647	Eh
Dispersion correction	-0.023947750	Eh

Report data

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