Phosalone_CONF166_water

Title:	Phosalone_CONF166_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381313
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_CONF166_water
Cl	4.799916	0.140905	2.279343
S	-2.045366	0.592729	-1.283065
S	-1.154986	-2.696219	-1.309444
P	-1.796226	-1.221940	-0.251411
O	1.480364	3.047611	-0.361898
O	-3.252083	-1.330707	0.397452
O	-0.869051	-0.960391	1.011867
O	-0.232804	3.552092	-1.740702
N	0.555080	1.390326	-1.491983
C	1.519749	0.825567	-0.668066
C	-0.477365	0.714146	-2.214853
C	2.090490	1.883643	0.018366
C	0.511003	2.737479	-1.264861
C	1.962594	-0.464508	-0.471943
C	3.102908	1.734719	0.931777
C	2.984604	-0.652908	0.453194
C	3.533362	0.425968	1.134147
C	-4.402809	-1.744238	-0.377463
C	-0.995611	0.157436	1.920625
C	-4.716214	-3.198431	-0.135190
C	-1.554367	-0.297973	3.243684
H	-0.710320	1.265056	-3.123599
H	-0.138861	-0.278543	-2.508134
H	1.537007	-1.307182	-0.999308
H	3.531603	2.576037	1.458022
H	3.351536	-1.652548	0.638660
H	-5.219755	-1.103134	-0.049902
H	-4.238085	-1.550409	-1.440163
H	0.012254	0.557237	2.033760
H	-1.612888	0.942816	1.480806
H	-5.635739	-3.454577	-0.661929
H	-3.923649	-3.847442	-0.506404
H	-4.869848	-3.401915	0.924526
H	-2.572650	-0.673184	3.145994
H	-0.935466	-1.073381	3.694284
H	-1.574935	0.550813	3.927595

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	1.731154
S2	P4	2.102238
S2	C11	1.828004
S3	P4	1.924609
P4	O6	1.597615
P4	O7	1.588689
O5	C12	1.368092
O5	C13	1.360583
O6	C18	1.447643
O7	C19	1.446166
O8	C13	1.201361
N9	C11	1.430281
N9	C10	1.388661
N9	C13	1.366875
C10	C12	1.384362
C10	C14	1.377995
C11	H22	1.087929
C11	H23	1.089050
C12	C15	1.371674
C14	C16	1.391358
C14	H24	1.081359
C15	H25	1.080985
C15	C17	1.392506
C16	H26	1.080887
C16	C17	1.388815
C18	H27	1.088904
C18	C20	1.507182
C18	H28	1.092719
C19	H30	1.091464
C19	C21	1.506682
C19	H29	1.090152
C20	H33	1.089957
C20	H32	1.089575
C20	H31	1.090225
C21	H34	1.089599
C21	H35	1.089650
C21	H36	1.090227

Solvation input


CPCM Dielectric	-0.03157728Eh
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	-2420.15420331	Eh
Nuclear Repulsion	2450.55150772	Eh
Electronic Energy	-4870.70571102	Eh
One Electron Energy	-8206.14167778	Eh
Two Electron Energy	3335.43596675	Eh
Potential Energy	-4834.09819356	Eh
Kinetic Energy	2413.94399025	Eh
Virial Ratio	2.00257264
Dispersion correction	-0.021346177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.14609	25.34279	-0.80330
y	-10.67921	10.08718	-0.59203
z	4.84185	-4.37753	0.46431
μ [Debye]			2.79757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15420331	Eh
Final Single Point Energy	-2420.17554948
CPCM Dielectric	-0.03157728	Eh
Nuclear Repulsion	2450.55150772	Eh
Dispersion correction	-0.021346177	Eh

Report data

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