Phosalone_CONF115_water

Title:	Phosalone_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381333
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_CONF115_water
Cl	4.928761	-2.098778	0.608381
S	-1.949219	1.156985	-0.832143
S	-1.787529	0.544799	2.519110
P	-2.157117	-0.184286	0.776181
O	2.214167	1.087736	-2.377422
O	-1.276282	-1.470881	0.470409
O	-3.636058	-0.712821	0.486827
O	0.531823	2.453022	-3.005868
N	0.740728	1.669748	-0.837634
C	1.614032	0.770527	-0.238633
C	-0.502639	2.158176	-0.328982
C	2.535115	0.437290	-1.217477
C	1.085548	1.813119	-2.153169
C	1.702447	0.226634	1.024631
C	3.573969	-0.434638	-1.015287
C	2.743064	-0.666164	1.263998
C	3.651753	-0.982103	0.263111
C	-1.338437	-2.213825	-0.772694
C	-4.803581	0.107380	0.722973
C	-0.063833	-2.043513	-1.557521
C	-5.448184	-0.236855	2.040784
H	-0.463324	2.225992	0.757404
H	-0.684158	3.158988	-0.715089
H	0.995133	0.465680	1.806696
H	4.277773	-0.682507	-1.797386
H	2.838667	-1.115184	2.242635
H	-1.486873	-3.253432	-0.484343
H	-2.203126	-1.913126	-1.366662
H	-4.540227	1.166176	0.679946
H	-5.474142	-0.097018	-0.108975
H	0.031261	-1.036282	-1.960781
H	0.815638	-2.270437	-0.953928
H	-0.077958	-2.734697	-2.400812
H	-5.697228	-1.295738	2.099080
H	-4.805052	0.018871	2.881277
H	-6.374209	0.329713	2.139772

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	1.731163
S2	C11	1.829795
S2	P4	2.104504
S3	P4	1.925087
P4	O6	1.588928
P4	O7	1.596979
O5	C12	1.368050
O5	C13	1.360239
O6	C18	1.449529
O7	C19	1.446238
O8	C13	1.201325
N9	C10	1.389266
N9	C13	1.367512
N9	C11	1.429423
C10	C14	1.378214
C10	C12	1.384766
C11	H23	1.087958
C11	H22	1.089210
C12	C15	1.371261
C14	H24	1.081232
C14	C16	1.391858
C15	C17	1.392864
C15	H25	1.080952
C16	C17	1.388275
C16	H26	1.080967
C18	H27	1.089019
C18	H28	1.091286
C18	C20	1.506511
C19	H29	1.091905
C19	C21	1.506863
C19	H30	1.087919
C20	H33	1.090447
C20	H32	1.090545
C20	H31	1.089117
C21	H35	1.088781
C21	H34	1.089337
C21	H36	1.090101

Solvation input


CPCM Dielectric	-0.03104344Eh
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	-2420.15502389	Eh
Nuclear Repulsion	2456.68793265	Eh
Electronic Energy	-4876.84295654	Eh
One Electron Energy	-8218.53163729	Eh
Two Electron Energy	3341.68868075	Eh
Potential Energy	-4834.09828098	Eh
Kinetic Energy	2413.94325710	Eh
Virial Ratio	2.00257329
Dispersion correction	-0.022275313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.97400	24.81155	-1.16245
y	-3.62605	3.04175	-0.58430
z	1.13311	-0.88961	0.24350
μ [Debye]			3.36440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15502389	Eh
Final Single Point Energy	-2420.1772992
CPCM Dielectric	-0.03104344	Eh
Nuclear Repulsion	2456.68793265	Eh
Dispersion correction	-0.022275313	Eh

Report data

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