Phosalone_CONF425_water

Title:	Phosalone_CONF425_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381270
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_CONF425_water
Cl	4.530403	-2.283837	-0.535172
S	-2.259129	1.846560	-0.032404
S	-3.702769	-0.756908	1.388204
P	-2.148257	-0.179761	0.415112
O	2.001414	1.909719	1.032073
O	-0.739394	-0.242569	1.162901
O	-1.823127	-0.973123	-0.937557
O	0.399661	3.496391	1.095884
N	0.452265	1.861214	-0.539757
C	1.281831	0.770051	-0.759298
C	-0.820557	2.112754	-1.142223
C	2.248232	0.830449	0.229304
C	0.880212	2.528560	0.571895
C	1.304361	-0.230342	-1.706104
C	3.267471	-0.079221	0.349488
C	2.324603	-1.172812	-1.613344
C	3.277782	-1.090823	-0.606979
C	-0.182526	-1.501237	1.608902
C	-2.855796	-1.488309	-1.805449
C	0.529888	-1.270725	2.914718
C	-3.634715	-0.403530	-2.507257
H	-0.902057	3.156705	-1.441368
H	-0.920648	1.505140	-2.036805
H	0.568960	-0.295929	-2.495404
H	4.007784	-0.013485	1.134751
H	2.371519	-1.974310	-2.336986
H	-0.975134	-2.243026	1.729801
H	0.501759	-1.856196	0.837487
H	-2.322480	-2.108519	-2.523106
H	-3.517698	-2.134100	-1.226266
H	1.322361	-0.528585	2.816634
H	-0.160729	-0.944111	3.691628
H	0.986212	-2.204243	3.242015
H	-4.299430	-0.869372	-3.234630
H	-4.253205	0.172657	-1.819933
H	-2.978727	0.280523	-3.045567

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	1.731328
S2	C11	1.836313
S2	P4	2.078110
S3	P4	1.922632
P4	O6	1.596254
P4	O7	1.601514
O5	C13	1.360817
O5	C12	1.367546
O6	C18	1.446812
O7	C19	1.443973
O8	C13	1.200912
N9	C10	1.388170
N9	C13	1.365379
N9	C11	1.430494
C10	C14	1.377583
C10	C12	1.383804
C11	H23	1.086043
C11	H22	1.089020
C12	C15	1.371420
C14	H24	1.080792
C14	C16	1.392030
C15	H25	1.081213
C15	C17	1.392219
C16	C17	1.388540
C16	H26	1.080860
C18	H27	1.092289
C18	H28	1.090561
C18	C20	1.505266
C19	C21	1.508640
C19	H29	1.088172
C19	H30	1.091152
C20	H33	1.089408
C20	H31	1.090140
C20	H32	1.089595
C21	H36	1.089966
C21	H35	1.089466
C21	H34	1.089920

Solvation input


CPCM Dielectric	-0.04019716Eh
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	-2420.15464506	Eh
Nuclear Repulsion	2519.73314633	Eh
Electronic Energy	-4939.88779139	Eh
One Electron Energy	-8344.47575749	Eh
Two Electron Energy	3404.58796610	Eh
Potential Energy	-4834.12198797	Eh
Kinetic Energy	2413.96734290	Eh
Virial Ratio	2.00256313
Dispersion correction	-0.024105623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.50617	14.24538	0.73921
y	-6.79376	5.02866	-1.76510
z	-6.17958	2.93236	-3.24722
μ [Debye]			9.58040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15464506	Eh
Final Single Point Energy	-2420.17875069
CPCM Dielectric	-0.04019716	Eh
Nuclear Repulsion	2519.73314633	Eh
Dispersion correction	-0.024105623	Eh

Report data

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