Phosalone_CONF50_water

Title:	Phosalone_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381248
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_CONF50_water
Cl	4.827040	-2.212720	-0.995561
S	-0.656164	1.242775	2.123645
S	-3.045030	-0.999463	2.337019
P	-2.061743	0.094225	1.100817
O	0.809733	0.743683	-2.238055
O	-1.273412	-0.674484	-0.065876
O	-2.859839	1.188269	0.265492
O	-0.896858	2.187017	-1.970340
N	0.614166	1.719686	-0.268491
C	1.689062	0.848942	-0.181658
C	-0.006824	2.380556	0.834223
C	1.792739	0.253088	-1.425456
C	0.058731	1.618786	-1.515533
C	2.557841	0.523663	0.836826
C	2.735767	-0.693251	-1.732992
C	3.529370	-0.434179	0.559148
C	3.606019	-1.022671	-0.696728
C	-0.524199	-1.884399	0.176401
C	-4.144745	0.920728	-0.343446
C	-0.473858	-2.675726	-1.104131
C	-4.043039	0.052025	-1.572815
H	0.719597	2.996362	1.364393
H	-0.794909	3.034448	0.471421
H	2.501737	0.977950	1.815999
H	2.793369	-1.154268	-2.709042
H	4.227913	-0.718741	1.333389
H	0.476558	-1.613196	0.518534
H	-1.006424	-2.462982	0.966981
H	-4.806476	0.476344	0.402560
H	-4.533973	1.905215	-0.593708
H	-0.018666	-2.109332	-1.916289
H	0.127606	-3.570372	-0.943248
H	-1.470404	-2.991148	-1.413864
H	-5.023184	0.010435	-2.048188
H	-3.337679	0.461960	-2.295642
H	-3.750398	-0.970745	-1.336455

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	1.731014
S2	P4	2.083506
S2	C11	1.838150
S3	P4	1.921250
P4	O7	1.591118
P4	O6	1.604229
O5	C12	1.366492
O5	C13	1.360826
O6	C18	1.443576
O7	C19	1.446847
O8	C13	1.201202
N9	C11	1.427710
N9	C13	1.368869
N9	C10	1.386051
C10	C12	1.383049
C10	C14	1.377640
C11	H22	1.089947
C11	H23	1.086406
C12	C15	1.370926
C14	H24	1.080881
C14	C16	1.392277
C15	C17	1.392731
C15	H25	1.080985
C16	C17	1.389037
C16	H26	1.080920
C18	C20	1.506152
C18	H28	1.091932
C18	H27	1.091843
C19	H30	1.087816
C19	H29	1.091737
C19	C21	1.508754
C20	H31	1.089772
C20	H33	1.090197
C20	H32	1.089970
C21	H36	1.089754
C21	H34	1.090135
C21	H35	1.089981

Solvation input


CPCM Dielectric	-0.03425539Eh
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	-2420.15608384	Eh
Nuclear Repulsion	2516.99034836	Eh
Electronic Energy	-4937.14643220	Eh
One Electron Energy	-8339.63933408	Eh
Two Electron Energy	3402.49290188	Eh
Potential Energy	-4834.11364316	Eh
Kinetic Energy	2413.95755932	Eh
Virial Ratio	2.00256779
Dispersion correction	-0.024096775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.53098	18.98227	1.45128
y	-2.57469	2.84946	0.27477
z	-5.61376	5.67934	0.06558
μ [Debye]			3.75810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15608384	Eh
Final Single Point Energy	-2420.18018062
CPCM Dielectric	-0.03425539	Eh
Nuclear Repulsion	2516.99034836	Eh
Dispersion correction	-0.024096775	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License