Phosalone_CONF185_water

Title:	Phosalone_CONF185_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381305
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_CONF185_water
Cl	4.876941	-2.148898	0.497760
S	-1.993085	1.530154	-0.491067
S	-1.505734	0.556043	2.747498
P	-1.915689	0.005901	0.950766
O	1.857402	0.741184	-2.500398
O	-0.897809	-1.097660	0.429952
O	-3.341770	-0.664935	0.690542
O	0.201470	2.165881	-3.063660
N	0.709446	1.672377	-0.860334
C	1.620220	0.804988	-0.270935
C	-0.383567	2.354309	-0.236497
C	2.333585	0.246434	-1.317285
C	0.839108	1.598416	-2.218000
C	1.901838	0.466784	1.034985
C	3.346806	-0.662072	-1.142348
C	2.919711	-0.456661	1.248755
C	3.619326	-1.001816	0.179940
C	-0.929537	-1.694741	-0.887316
C	-4.575781	-0.049227	1.124629
C	-1.550393	-3.067936	-0.841339
C	-5.613147	-1.126726	1.294707
H	-0.184651	2.473533	0.826880
H	-0.494342	3.349048	-0.664325
H	1.353745	0.882660	1.868670
H	3.889859	-1.085792	-1.975524
H	3.162093	-0.750097	2.260399
H	-1.453431	-1.044004	-1.590342
H	0.111991	-1.748322	-1.202769
H	-4.409699	0.482763	2.063551
H	-4.885837	0.676469	0.370897
H	-1.468004	-3.523286	-1.828523
H	-1.033824	-3.715433	-0.133122
H	-2.606595	-3.032432	-0.578005
H	-5.787628	-1.668010	0.364899
H	-5.327176	-1.838426	2.068718
H	-6.554385	-0.665324	1.593027

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	1.731589
S2	P4	2.099576
S2	C11	1.826085
S3	P4	1.923269
P4	O7	1.597324
P4	O6	1.589080
O5	C13	1.360705
O5	C12	1.367949
O6	C18	1.446619
O7	C19	1.445791
O8	C13	1.201557
N9	C10	1.388980
N9	C13	1.365848
N9	C11	1.431391
C10	C14	1.378085
C10	C12	1.384096
C11	H23	1.088491
C11	H22	1.088372
C12	C15	1.372080
C14	H24	1.080921
C14	C16	1.390868
C15	C17	1.392170
C15	H25	1.081031
C16	C17	1.388892
C16	H26	1.080869
C18	H27	1.091865
C18	C20	1.507727
C18	H28	1.089570
C19	H29	1.091866
C19	H30	1.091275
C19	C21	1.505343
C20	H32	1.089801
C20	H31	1.090259
C20	H33	1.089113
C21	H35	1.089674
C21	H34	1.089943
C21	H36	1.089870

Solvation input


CPCM Dielectric	-0.03281148Eh
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	-2420.15492671	Eh
Nuclear Repulsion	2458.77207989	Eh
Electronic Energy	-4878.92700660	Eh
One Electron Energy	-8222.70736588	Eh
Two Electron Energy	3343.78035928	Eh
Potential Energy	-4834.10251208	Eh
Kinetic Energy	2413.94758537	Eh
Virial Ratio	2.00257145
Dispersion correction	-0.021578604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.63321	27.71799	-0.91522
y	-7.35457	7.07027	-0.28430
z	1.08301	-0.82299	0.26002
μ [Debye]			2.52402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15492671	Eh
Final Single Point Energy	-2420.17650531
CPCM Dielectric	-0.03281148	Eh
Nuclear Repulsion	2458.77207989	Eh
Dispersion correction	-0.021578604	Eh

Report data

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