Phosalone_CONF429_water

Title:	Phosalone_CONF429_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381269
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_CONF429_water
Cl	4.586077	-2.250700	-0.692293
S	-2.227397	1.900489	0.111228
S	-3.794196	-0.618939	1.513953
P	-2.222866	-0.137127	0.518110
O	2.106063	1.935193	0.967960
O	-0.805078	-0.312473	1.231951
O	-1.974868	-0.927739	-0.851252
O	0.503548	3.518147	1.093041
N	0.459789	1.840275	-0.498312
C	1.282420	0.751006	-0.749284
C	-0.829869	2.103039	-1.058335
C	2.310694	0.841270	0.172971
C	0.954701	2.538828	0.563640
C	1.257331	-0.264862	-1.680099
C	3.348712	-0.052450	0.239044
C	2.295731	-1.191015	-1.640795
C	3.311352	-1.079126	-0.700228
C	-0.275305	-1.633217	1.499602
C	-3.048128	-1.381998	-1.703627
C	0.629858	-1.548448	2.699213
C	-3.749206	-0.252581	-2.416456
H	-0.899486	3.140407	-1.384024
H	-0.977361	1.474952	-1.932280
H	0.473319	-0.351904	-2.419206
H	4.139214	0.036643	0.971095
H	2.307631	-2.002034	-2.355331
H	-1.092527	-2.334939	1.684960
H	0.269768	-1.970205	0.616325
H	-2.566012	-2.050099	-2.415001
H	-3.750489	-1.969122	-1.109451
H	0.084407	-1.242962	3.592060
H	1.058947	-2.532704	2.888268
H	1.453362	-0.853082	2.534596
H	-4.460795	-0.676714	-3.125776
H	-4.308766	0.384565	-1.731735
H	-3.048923	0.366626	-2.978144

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	1.731350
S2	P4	2.077848
S2	C11	1.833573
S3	P4	1.921698
P4	O6	1.597009
P4	O7	1.600538
O5	C13	1.361427
O5	C12	1.367680
O6	C18	1.447985
O7	C19	1.443877
O8	C13	1.201195
N9	C13	1.364059
N9	C10	1.387882
N9	C11	1.430346
C10	C14	1.378054
C10	C12	1.384214
C11	H22	1.089519
C11	H23	1.086290
C12	C15	1.371343
C14	H24	1.080986
C14	C16	1.391969
C15	H25	1.081078
C15	C17	1.392010
C16	H26	1.080951
C16	C17	1.388766
C18	H28	1.091258
C18	H27	1.092988
C18	C20	1.505182
C19	H29	1.088507
C19	H30	1.091362
C19	C21	1.508383
C20	H32	1.090238
C20	H33	1.090317
C20	H31	1.089961
C21	H36	1.090554
C21	H35	1.089911
C21	H34	1.090588

Solvation input


CPCM Dielectric	-0.04094058Eh
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	-2420.15527932	Eh
Nuclear Repulsion	2505.01863219	Eh
Electronic Energy	-4925.17391151	Eh
One Electron Energy	-8314.95906836	Eh
Two Electron Energy	3389.78515685	Eh
Potential Energy	-4834.10940714	Eh
Kinetic Energy	2413.95412783	Eh
Virial Ratio	2.00256888
Dispersion correction	-0.023732036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.06353	14.68646	0.62293
y	-7.56928	5.66976	-1.89952
z	-6.62646	3.26046	-3.36600
μ [Debye]			9.95081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15527932	Eh
Final Single Point Energy	-2420.17901135
CPCM Dielectric	-0.04094058	Eh
Nuclear Repulsion	2505.01863219	Eh
Dispersion correction	-0.023732036	Eh

Report data

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