Phosalone_CONF146_water

Title:	Phosalone_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381320
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_CONF146_water
Cl	5.198247	-1.877017	-0.737986
S	-1.156725	0.077329	2.012088
S	-3.329631	-1.976829	0.691299
P	-2.169536	-0.502382	0.278016
O	1.318913	1.376024	-1.641695
O	-1.068970	-0.706824	-0.861427
O	-2.822814	0.824469	-0.322256
O	-0.486340	2.655711	-1.234291
N	0.610075	1.484205	0.446162
C	1.701217	0.629452	0.434995
C	-0.311247	1.635978	1.527367
C	2.126339	0.577607	-0.880394
C	0.366466	1.912320	-0.830821
C	2.355115	-0.076536	1.421110
C	3.192272	-0.175848	-1.300390
C	3.445316	-0.849612	1.030747
C	3.842835	-0.893639	-0.299092
C	-0.628584	-2.009671	-1.304263
C	-3.863653	1.533347	0.382633
C	0.235548	-2.721251	-0.295060
C	-4.372030	2.628433	-0.517037
H	0.212628	1.949310	2.430237
H	-1.038305	2.404897	1.279732
H	2.047131	-0.047546	2.456766
H	3.503360	-0.208825	-2.335100
H	3.981195	-1.422250	1.774591
H	-1.501720	-2.609505	-1.564969
H	-0.073301	-1.809209	-2.218556
H	-4.662310	0.836330	0.644605
H	-3.456627	1.946883	1.308386
H	0.576428	-3.659494	-0.734748
H	1.117706	-2.140837	-0.028692
H	-0.310986	-2.965693	0.615997
H	-3.578351	3.326943	-0.784165
H	-4.808629	2.225725	-1.430862
H	-5.147341	3.187617	0.006834

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	1.731127
S2	P4	2.090181
S2	C11	1.838253
S3	P4	1.921098
P4	O6	1.597302
P4	O7	1.596130
O5	C13	1.360987
O5	C12	1.367109
O6	C18	1.444802
O7	C19	1.443164
O8	C13	1.201123
N9	C10	1.386116
N9	C13	1.368690
N9	C11	1.428591
C10	C12	1.383353
C10	C14	1.377833
C11	H23	1.086818
C11	H22	1.089861
C12	C15	1.371242
C14	H24	1.080869
C14	C16	1.392325
C15	C17	1.393217
C15	H25	1.080966
C16	H26	1.080918
C16	C17	1.388680
C18	H28	1.088327
C18	H27	1.090933
C18	C20	1.507170
C19	H30	1.092566
C19	C21	1.505678
C19	H29	1.091932
C20	H32	1.089052
C20	H31	1.090791
C20	H33	1.090173
C21	H36	1.090062
C21	H34	1.090504
C21	H35	1.089894

Solvation input


CPCM Dielectric	-0.03745097Eh
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	-2420.15635685	Eh
Nuclear Repulsion	2508.41316865	Eh
Electronic Energy	-4928.56952550	Eh
One Electron Energy	-8322.58432092	Eh
Two Electron Energy	3394.01479542	Eh
Potential Energy	-4834.10854334	Eh
Kinetic Energy	2413.95218648	Eh
Virial Ratio	2.00257013
Dispersion correction	-0.023651858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.81790	19.00572	1.18782
y	4.96199	-4.42588	0.53611
z	1.80076	-0.25781	1.54295
μ [Debye]			5.13357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15635685	Eh
Final Single Point Energy	-2420.18000871
CPCM Dielectric	-0.03745097	Eh
Nuclear Repulsion	2508.41316865	Eh
Dispersion correction	-0.023651858	Eh

Report data

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