Phosalone_CONF130_water

Title:	Phosalone_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381325
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_CONF130_water
Cl	4.685775	0.481642	2.295502
S	-2.107385	0.043385	-1.849866
S	-0.693405	-2.651211	-0.284550
P	-1.754640	-1.054945	-0.112573
O	0.903461	2.815160	-0.285970
O	-3.251365	-1.243237	0.419169
O	-1.190543	0.089846	0.849220
O	-0.790053	3.082637	-1.751156
N	0.409289	1.108829	-1.596280
C	1.443964	0.693282	-0.767334
C	-0.398910	0.292927	-2.453330
C	1.739410	1.782361	0.033970
C	0.071002	2.392685	-1.276482
C	2.158351	-0.479701	-0.652287
C	2.720716	1.773830	0.992487
C	3.161831	-0.524096	0.311188
C	3.427669	0.580592	1.110224
C	-3.996222	-2.469417	0.256858
C	-0.537967	-0.234164	2.100078
C	-4.495096	-2.656603	-1.153793
C	-0.510919	1.013123	2.944274
H	-0.513707	0.760384	-3.430590
H	0.089172	-0.667912	-2.600888
H	1.955964	-1.341432	-1.271082
H	2.926590	2.634931	1.612912
H	3.738950	-1.430340	0.431213
H	-3.378441	-3.312314	0.571227
H	-4.825593	-2.381695	0.956221
H	-1.079815	-1.032485	2.610787
H	0.470669	-0.589807	1.884095
H	-5.125911	-3.544901	-1.188767
H	-5.093944	-1.807946	-1.484215
H	-3.678139	-2.805731	-1.860518
H	0.010329	1.829393	2.443886
H	-1.516943	1.346733	3.199201
H	0.017528	0.800487	3.873559

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	1.731331
S2	C11	1.829023
S2	P4	2.085412
S3	P4	1.924542
P4	O7	1.598061
P4	O6	1.599497
O5	C12	1.366692
O5	C13	1.361098
O6	C18	1.443840
O7	C19	1.447579
O8	C13	1.201151
N9	C11	1.432975
N9	C10	1.389382
N9	C13	1.365648
C10	C12	1.384005
C10	C14	1.378214
C11	H23	1.087754
C11	H22	1.089372
C12	C15	1.371783
C14	C16	1.391843
C14	H24	1.080022
C15	H25	1.081113
C15	C17	1.391927
C16	H26	1.081088
C16	C17	1.389051
C18	H27	1.091310
C18	H28	1.088421
C18	C20	1.507929
C19	H29	1.091668
C19	C21	1.506361
C19	H30	1.091090
C20	H33	1.090467
C20	H32	1.089962
C20	H31	1.090057
C21	H35	1.090123
C21	H36	1.089973
C21	H34	1.090130

Solvation input


CPCM Dielectric	-0.03337340Eh
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	-2420.15371716	Eh
Nuclear Repulsion	2505.14127917	Eh
Electronic Energy	-4925.29499632	Eh
One Electron Energy	-8316.05273095	Eh
Two Electron Energy	3390.75773463	Eh
Potential Energy	-4834.11552971	Eh
Kinetic Energy	2413.96181255	Eh
Virial Ratio	2.00256504
Dispersion correction	-0.023235473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.70941	19.90634	0.19694
y	-10.59356	8.79220	-1.80136
z	2.51837	-2.28549	0.23288
μ [Debye]			4.64386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15371716	Eh
Final Single Point Energy	-2420.17695263
CPCM Dielectric	-0.0333734	Eh
Nuclear Repulsion	2505.14127917	Eh
Dispersion correction	-0.023235473	Eh

Report data

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