Phosalone_CONF13_water

Title:	Phosalone_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381326
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_CONF13_water
Cl	5.027347	-1.882545	-0.592052
S	-1.074692	1.021450	2.094393
S	-3.098579	-1.561009	1.724922
P	-1.840969	-0.431541	0.810289
O	1.044867	1.006083	-2.079424
O	-0.495134	-1.101549	0.278525
O	-2.350697	0.320979	-0.505236
O	-0.725862	2.384648	-1.924536
N	0.507057	1.729879	-0.065265
C	1.621250	0.918143	0.084064
C	-0.299935	2.269042	0.980672
C	1.934068	0.473663	-1.188046
C	0.160454	1.775686	-1.389738
C	2.361900	0.521286	1.175191
C	2.969552	-0.383241	-1.456849
C	3.423504	-0.348561	0.938762
C	3.708785	-0.787190	-0.347364
C	-0.444724	-2.400407	-0.349621
C	-3.699277	0.802023	-0.679903
C	-0.980252	-2.391295	-1.759530
C	-3.979531	2.064140	0.095983
H	0.301091	2.882771	1.651459
H	-1.069342	2.900180	0.545935
H	2.140843	0.854069	2.179257
H	3.190308	-0.723800	-2.458729
H	4.026019	-0.685086	1.770683
H	0.611465	-2.664698	-0.336343
H	-0.979665	-3.119646	0.273666
H	-3.790677	0.976522	-1.749898
H	-4.397784	0.009269	-0.406526
H	-2.057848	-2.231727	-1.792282
H	-0.493297	-1.628544	-2.367250
H	-0.778267	-3.360791	-2.215716
H	-3.937548	1.906007	1.173094
H	-3.288653	2.862729	-0.171485
H	-4.986915	2.402786	-0.146239

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	1.731554
S2	P4	2.085015
S2	C11	1.843125
S3	P4	1.921935
P4	O6	1.594665
P4	O7	1.598973
O5	C12	1.367006
O5	C13	1.360199
O6	C18	1.443655
O7	C19	1.442422
O8	C13	1.200999
N9	C11	1.426856
N9	C13	1.369840
N9	C10	1.386593
C10	C12	1.383359
C10	C14	1.377177
C11	H22	1.089886
C11	H23	1.085964
C12	C15	1.370681
C14	H24	1.080629
C14	C16	1.392672
C15	C17	1.393053
C15	H25	1.080961
C16	C17	1.388489
C16	H26	1.080910
C18	H27	1.088835
C18	H28	1.091766
C18	C20	1.508216
C19	C21	1.507807
C19	H29	1.087977
C19	H30	1.091378
C20	H32	1.090063
C20	H33	1.090333
C20	H31	1.089838
C21	H34	1.089466
C21	H35	1.089310
C21	H36	1.090034

Solvation input


CPCM Dielectric	-0.03257535Eh
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	-2420.15180211	Eh
Nuclear Repulsion	2531.81229110	Eh
Electronic Energy	-4951.96409320	Eh
One Electron Energy	-8369.49706629	Eh
Two Electron Energy	3417.53297309	Eh
Potential Energy	-4834.11716808	Eh
Kinetic Energy	2413.96536597	Eh
Virial Ratio	2.00256277
Dispersion correction	-0.024354461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.20694	21.01982	0.81288
y	3.35989	-2.66498	0.69491
z	-4.13053	4.37132	0.24079
μ [Debye]			2.78632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15180211	Eh
Final Single Point Energy	-2420.17615657
CPCM Dielectric	-0.03257535	Eh
Nuclear Repulsion	2531.8122911	Eh
Dispersion correction	-0.024354461	Eh

Report data

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