Phosalone_CONF2_water

Title:	Phosalone_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381303
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_CONF2_water
Cl	4.954043	-1.908376	-1.384480
S	-0.784414	0.361803	2.327714
S	-3.245933	-1.657986	1.416226
P	-2.146845	-0.185227	0.849780
O	1.031996	1.399030	-1.755827
O	-1.281327	-0.408350	-0.482552
O	-2.864473	1.208119	0.556572
O	-0.667271	2.721399	-1.098131
N	0.725983	1.645357	0.417497
C	1.786651	0.767427	0.256057
C	0.018322	1.867285	1.637749
C	1.960024	0.630833	-1.109409
C	0.248437	1.996832	-0.816841
C	2.597753	0.097646	1.145986
C	2.917615	-0.174270	-1.671333
C	3.580717	-0.729531	0.609870
C	3.725387	-0.858025	-0.765296
C	-0.950928	-1.713605	-1.003230
C	-4.117535	1.298939	-0.159926
C	0.056921	-2.456534	-0.162847
C	-3.999751	0.933521	-1.618735
H	0.709251	2.179254	2.420282
H	-0.710896	2.660318	1.500343
H	2.486192	0.192276	2.217026
H	3.031553	-0.274263	-2.741804
H	4.233065	-1.277059	1.275531
H	-1.868878	-2.292934	-1.113180
H	-0.557489	-1.517274	-1.998925
H	-4.858172	0.675681	0.344538
H	-4.417786	2.338207	-0.043460
H	0.286114	-3.401787	-0.656022
H	0.989380	-1.905121	-0.053994
H	-0.328477	-2.688853	0.829793
H	-4.945033	1.167343	-2.109089
H	-3.216311	1.505973	-2.114745
H	-3.809530	-0.129120	-1.768495

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	1.730960
S2	C11	1.840357
S2	P4	2.083206
S3	P4	1.922986
P4	O6	1.604373
P4	O7	1.594482
O5	C13	1.361259
O5	C12	1.367194
O6	C18	1.443593
O7	C19	1.446299
O8	C13	1.201101
N9	C11	1.427953
N9	C10	1.386305
N9	C13	1.369370
C10	C12	1.383190
C10	C14	1.377849
C11	H22	1.089525
C11	H23	1.086067
C12	C15	1.371470
C14	H24	1.080984
C14	C16	1.392071
C15	C17	1.393169
C15	H25	1.081152
C16	H26	1.080948
C16	C17	1.388712
C18	H28	1.088462
C18	H27	1.091029
C18	C20	1.507961
C19	H29	1.091548
C19	H30	1.088023
C19	C21	1.508485
C20	H32	1.088754
C20	H31	1.090529
C20	H33	1.089880
C21	H35	1.089727
C21	H34	1.090265
C21	H36	1.089871

Solvation input


CPCM Dielectric	-0.03404851Eh
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	-2420.15423910	Eh
Nuclear Repulsion	2523.21208179	Eh
Electronic Energy	-4943.36632090	Eh
One Electron Energy	-8352.36138653	Eh
Two Electron Energy	3408.99506563	Eh
Potential Energy	-4834.10975095	Eh
Kinetic Energy	2413.95551184	Eh
Virial Ratio	2.00256787
Dispersion correction	-0.024357121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.17894	18.45687	1.27793
y	0.12220	0.06385	0.18605
z	-3.15561	3.39142	0.23581
μ [Debye]			3.33675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.1542391	Eh
Final Single Point Energy	-2420.17859622
CPCM Dielectric	-0.03404851	Eh
Nuclear Repulsion	2523.21208179	Eh
Dispersion correction	-0.024357121	Eh

Report data

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