Phosalone_CONF128_water

Title:	Phosalone_CONF128_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381328
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_CONF128_water
Cl	5.007697	-1.905922	-0.954910
S	-1.267074	0.439341	2.052975
S	-3.621774	-1.548046	0.943660
P	-2.171648	-0.421843	0.375440
O	1.246917	1.493341	-1.814478
O	-0.996289	-1.111311	-0.461583
O	-2.471527	0.751432	-0.657643
O	-0.477852	2.873744	-1.384885
N	0.515343	1.570888	0.265188
C	1.572460	0.674817	0.245093
C	-0.327759	1.867837	1.377984
C	2.014998	0.646126	-1.065700
C	0.319968	2.064471	-0.996115
C	2.185543	-0.085778	1.216571
C	3.067739	-0.122149	-1.491726
C	3.253258	-0.885486	0.816705
C	3.676347	-0.894897	-0.505504
C	-0.364176	-2.317668	0.012732
C	-3.751528	1.413649	-0.746186
C	0.433591	-2.910073	-1.118913
C	-3.987348	2.381704	0.385264
H	0.267162	2.213151	2.223909
H	-1.014280	2.663177	1.102751
H	1.863019	-0.078597	2.247898
H	3.395236	-0.130446	-2.521880
H	3.755723	-1.500822	1.549634
H	0.276391	-2.074344	0.862368
H	-1.129179	-3.019168	0.352485
H	-3.724189	1.930805	-1.703076
H	-4.540237	0.661174	-0.792243
H	1.190890	-2.219497	-1.488431
H	0.943994	-3.804048	-0.761295
H	-0.208636	-3.201362	-1.950056
H	-3.202250	3.135684	0.440074
H	-4.931414	2.898067	0.209101
H	-4.063182	1.878916	1.349497

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	1.731078
S2	P4	2.091415
S2	C11	1.838077
S3	P4	1.921997
P4	O6	1.599201
P4	O7	1.591780
O5	C12	1.366891
O5	C13	1.362036
O6	C18	1.442165
O7	C19	1.443875
O8	C13	1.201075
N9	C10	1.385945
N9	C13	1.368459
N9	C11	1.427345
C10	C14	1.377732
C10	C12	1.383778
C11	H22	1.090304
C11	H23	1.086108
C12	C15	1.371134
C14	H24	1.080606
C14	C16	1.392638
C15	H25	1.080990
C15	C17	1.392902
C16	C17	1.388283
C16	H26	1.080877
C18	H28	1.092137
C18	H27	1.091519
C18	C20	1.505987
C19	H29	1.088042
C19	C21	1.507621
C19	H30	1.091055
C20	H31	1.089468
C20	H32	1.089767
C20	H33	1.090002
C21	H34	1.089894
C21	H35	1.090378
C21	H36	1.090088

Solvation input


CPCM Dielectric	-0.03478538Eh
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	-2420.15477917	Eh
Nuclear Repulsion	2516.27893546	Eh
Electronic Energy	-4936.43371463	Eh
One Electron Energy	-8338.04622374	Eh
Two Electron Energy	3401.61250911	Eh
Potential Energy	-4834.11322220	Eh
Kinetic Energy	2413.95844303	Eh
Virial Ratio	2.00256688
Dispersion correction	-0.024304825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.22506	16.53074	1.30567
y	2.70821	-2.37780	0.33042
z	2.26265	-0.85151	1.41114
μ [Debye]			4.95831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15477917	Eh
Final Single Point Energy	-2420.179084
CPCM Dielectric	-0.03478538	Eh
Nuclear Repulsion	2516.27893546	Eh
Dispersion correction	-0.024304825	Eh

Report data

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