Phosalone_CONF77_water

Title:	Phosalone_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381243
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_CONF77_water
Cl	4.916537	-1.910848	-0.916066
S	-1.128887	0.732419	2.158974
S	-3.245412	-1.661463	1.366159
P	-1.987965	-0.404167	0.637893
O	1.082808	1.362379	-1.924305
O	-0.686052	-0.982272	-0.073977
O	-2.531903	0.596642	-0.484053
O	-0.644816	2.757201	-1.550404
N	0.521302	1.729539	0.177061
C	1.590840	0.847331	0.196238
C	-0.286422	2.117242	1.287393
C	1.922808	0.632705	-1.129110
C	0.208711	2.028065	-1.121979
C	2.280125	0.219252	1.209547
C	2.932530	-0.202513	-1.530490
C	3.316297	-0.634516	0.838278
C	3.625667	-0.834218	-0.500398
C	-0.733502	-2.035706	-1.061945
C	-3.875898	1.117236	-0.502230
C	0.290891	-3.078269	-0.696594
C	-4.096714	2.194425	0.530294
H	0.323181	2.581146	2.062241
H	-1.022649	2.844637	0.958907
H	2.041770	0.369123	2.253146
H	3.171521	-0.358629	-2.573634
H	3.879659	-1.147035	1.605780
H	-1.732786	-2.473641	-1.105668
H	-0.519884	-1.583684	-2.030379
H	-4.005883	1.509730	-1.508891
H	-4.580384	0.294090	-0.370824
H	1.294022	-2.653027	-0.640240
H	0.056072	-3.546887	0.259344
H	0.301230	-3.856837	-1.459620
H	-5.089982	2.619656	0.385125
H	-4.052134	1.806113	1.548054
H	-3.370679	3.001567	0.430111

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	1.731548
S2	P4	2.084114
S2	C11	1.840417
S3	P4	1.921546
P4	O6	1.592464
P4	O7	1.598828
O5	C12	1.367611
O5	C13	1.360482
O6	C18	1.445011
O7	C19	1.441413
O8	C13	1.201539
N9	C10	1.386568
N9	C13	1.369064
N9	C11	1.426734
C10	C14	1.377096
C10	C12	1.383045
C11	H23	1.085835
C11	H22	1.089593
C12	C15	1.370487
C14	H24	1.080913
C14	C16	1.392987
C15	H25	1.081498
C15	C17	1.393047
C16	C17	1.388396
C16	H26	1.081255
C18	H28	1.089872
C18	H27	1.091910
C18	C20	1.506586
C19	C21	1.508377
C19	H29	1.088262
C19	H30	1.091392
C20	H32	1.090211
C20	H31	1.090999
C20	H33	1.090176
C21	H35	1.090233
C21	H36	1.090248
C21	H34	1.090173

Solvation input


CPCM Dielectric	-0.03354320Eh
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	-2420.15302466	Eh
Nuclear Repulsion	2522.64891250	Eh
Electronic Energy	-4942.80193716	Eh
One Electron Energy	-8351.09702620	Eh
Two Electron Energy	3408.29508904	Eh
Potential Energy	-4834.11487405	Eh
Kinetic Energy	2413.96184939	Eh
Virial Ratio	2.00256474
Dispersion correction	-0.024120002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.47900	18.28541	0.80641
y	2.40271	-1.77074	0.63197
z	0.05757	0.34107	0.39865
μ [Debye]			2.79436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15302466	Eh
Final Single Point Energy	-2420.17714466
CPCM Dielectric	-0.0335432	Eh
Nuclear Repulsion	2522.6489125	Eh
Dispersion correction	-0.024120002	Eh

Report data

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