Phosalone_CONF283_water

Title:	Phosalone_CONF283_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381288
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_CONF283_water
Cl	4.281363	-1.889525	-1.898581
S	-1.840505	1.439678	2.040597
S	-3.789217	-0.924070	0.811116
P	-2.001779	-0.215700	0.788581
O	1.095532	2.088880	-1.205630
O	-0.813155	-1.134776	1.308104
O	-1.449922	0.259473	-0.642315
O	-0.331674	3.478625	-0.147761
N	0.688154	1.701891	0.929751
C	1.562208	0.710777	0.499868
C	-0.027310	1.731446	2.167848
C	1.798410	0.975275	-0.837072
C	0.395961	2.523390	-0.121501
C	2.185953	-0.342488	1.132973
C	2.624219	0.211277	-1.623653
C	3.029513	-1.138196	0.365702
C	3.232912	-0.862530	-0.980581
C	-0.648273	-2.518561	0.916802
C	-2.323679	0.843552	-1.634748
C	-0.304830	-2.702403	-0.540624
C	-2.631250	-0.156069	-2.719596
H	0.408382	1.000219	2.840972
H	0.052113	2.710724	2.637802
H	2.029157	-0.560504	2.179805
H	2.789375	0.430933	-2.668917
H	3.527954	-1.978936	0.826879
H	0.158738	-2.878928	1.551860
H	-1.555288	-3.066785	1.179189
H	-3.240220	1.206558	-1.167784
H	-1.791868	1.705112	-2.034169
H	-0.026129	-3.745272	-0.694611
H	-1.146868	-2.490051	-1.198267
H	0.542344	-2.086039	-0.841230
H	-1.723196	-0.501667	-3.213658
H	-3.169359	-1.018502	-2.328217
H	-3.261055	0.317922	-3.472895

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	1.731096
S2	C11	1.840923
S2	P4	2.081785
S3	P4	1.922818
P4	O6	1.589790
P4	O7	1.605553
O5	C12	1.367475
O5	C13	1.361446
O6	C18	1.447468
O7	C19	1.445518
O8	C13	1.201090
N9	C10	1.389632
N9	C13	1.365785
N9	C11	1.430261
C10	C12	1.383170
C10	C14	1.378132
C11	H22	1.085180
C11	H23	1.089105
C12	C15	1.372721
C14	H24	1.080728
C14	C16	1.390485
C15	H25	1.080788
C15	C17	1.391801
C16	H26	1.080727
C16	C17	1.389187
C18	H28	1.091821
C18	C20	1.508589
C18	H27	1.088315
C19	C21	1.506897
C19	H30	1.088414
C19	H29	1.090814
C20	H31	1.090395
C20	H32	1.089319
C20	H33	1.089941
C21	H36	1.090312
C21	H34	1.089999
C21	H35	1.089279

Solvation input


CPCM Dielectric	-0.03522678Eh
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	-2420.15235672	Eh
Nuclear Repulsion	2550.77750144	Eh
Electronic Energy	-4970.92985816	Eh
One Electron Energy	-8406.96400954	Eh
Two Electron Energy	3436.03415138	Eh
Potential Energy	-4834.10901845	Eh
Kinetic Energy	2413.95666173	Eh
Virial Ratio	2.00256661
Dispersion correction	-0.025210687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.67232	11.78348	2.11116
y	-8.19441	6.76821	-1.42621
z	-4.36645	4.96730	0.60085
μ [Debye]			6.65354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15235672	Eh
Final Single Point Energy	-2420.1775674
CPCM Dielectric	-0.03522678	Eh
Nuclear Repulsion	2550.77750144	Eh
Dispersion correction	-0.025210687	Eh

Report data

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