Phosalone_CONF26_water

Title:	Phosalone_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381291
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_CONF26_water
Cl	5.635577	-1.237396	-0.107530
S	-0.882766	1.265713	1.609071
S	-2.797590	-1.337870	2.284995
P	-2.051879	-0.287405	0.858646
O	1.143859	-0.003037	-2.295753
O	-1.015462	-1.005175	-0.121370
O	-3.089250	0.354882	-0.179508
O	-0.867787	0.976562	-2.548688
N	0.518015	1.440480	-0.745118
C	1.752852	0.942629	-0.358735
C	-0.375949	2.173191	0.094919
C	2.127149	0.048942	-1.346599
C	0.137708	0.829049	-1.908817
C	2.570336	1.190194	0.722409
C	3.309489	-0.646500	-1.326296
C	3.776511	0.497463	0.777377
C	4.126385	-0.397079	-0.225286
C	-1.224678	-2.345231	-0.625487
C	-4.404266	0.798549	0.218252
C	-2.323997	-2.426373	-1.654401
C	-4.377869	2.021957	1.100976
H	0.113765	3.071041	0.471283
H	-1.246157	2.483709	-0.477450
H	2.305762	1.889616	1.502688
H	3.583670	-1.341688	-2.107327
H	4.444262	0.662530	1.610994
H	-0.265201	-2.621631	-1.058526
H	-1.419722	-3.012384	0.216273
H	-4.913842	1.009013	-0.720039
H	-4.923981	-0.026250	0.708474
H	-2.318173	-3.427382	-2.086642
H	-3.310506	-2.262970	-1.221386
H	-2.171189	-1.712412	-2.463352
H	-5.403291	2.359727	1.253450
H	-3.951886	1.814550	2.082144
H	-3.821333	2.839725	0.643210

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	1.731375
S2	C11	1.836583
S2	P4	2.083780
S3	P4	1.921987
P4	O6	1.596805
P4	O7	1.602010
O5	C12	1.367646
O5	C13	1.361773
O6	C18	1.446947
O7	C19	1.443718
O8	C13	1.200923
N9	C11	1.428880
N9	C10	1.386351
N9	C13	1.368458
C10	C14	1.377839
C10	C12	1.383709
C11	H22	1.089773
C11	H23	1.086872
C12	C15	1.371853
C14	H24	1.080752
C14	C16	1.392033
C15	H25	1.080958
C15	C17	1.393468
C16	H26	1.080766
C16	C17	1.388506
C18	H28	1.091648
C18	C20	1.507896
C18	H27	1.088355
C19	H30	1.091199
C19	H29	1.088280
C19	C21	1.508849
C20	H31	1.090360
C20	H32	1.089680
C20	H33	1.089721
C21	H36	1.089966
C21	H35	1.089573
C21	H34	1.090334

Solvation input


CPCM Dielectric	-0.03480987Eh
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	-2420.15486725	Eh
Nuclear Repulsion	2478.56871736	Eh
Electronic Energy	-4898.72358461	Eh
One Electron Energy	-8263.45152119	Eh
Two Electron Energy	3364.72793658	Eh
Potential Energy	-4834.10976557	Eh
Kinetic Energy	2413.95489832	Eh
Virial Ratio	2.00256839
Dispersion correction	-0.022089136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.59820	27.79083	0.19262
y	3.41336	-1.98154	1.43182
z	-2.32097	2.37004	0.04907
μ [Debye]			3.67431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15486725	Eh
Final Single Point Energy	-2420.17695638
CPCM Dielectric	-0.03480987	Eh
Nuclear Repulsion	2478.56871736	Eh
Dispersion correction	-0.022089136	Eh

Report data

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