Phosalone_CONF444_water

Title:	Phosalone_CONF444_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381265
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_CONF444_water
Cl	4.581081	-1.369093	-1.577937
S	-2.254616	1.239357	1.636411
S	-3.877463	-0.716930	-0.461254
P	-2.126698	-0.184711	0.125958
O	1.346454	2.492078	-0.545731
O	-1.150264	-1.324480	0.675673
O	-1.184390	0.544710	-0.936453
O	-0.264497	3.657691	0.517458
N	0.463003	1.591875	1.267210
C	1.396552	0.685351	0.781006
C	-0.530829	1.348564	2.266940
C	1.939092	1.276635	-0.346209
C	0.425189	2.677779	0.438748
C	1.838380	-0.546380	1.212874
C	2.919449	0.693841	-1.108921
C	2.830837	-1.167917	0.461636
C	3.350292	-0.555477	-0.671641
C	-1.623970	-2.433519	1.468845
C	-1.052506	0.101939	-2.306558
C	-1.652789	-3.688945	0.634507
C	-0.298502	-1.197243	-2.444059
H	-0.276161	0.441571	2.807658
H	-0.563788	2.166532	2.985736
H	1.441855	-1.024597	2.097728
H	3.325918	1.173596	-1.988223
H	3.198807	-2.136216	0.770796
H	-0.926837	-2.524278	2.300794
H	-2.610528	-2.216054	1.883213
H	-2.045951	0.032107	-2.753806
H	-0.519089	0.912618	-2.798809
H	-0.670823	-3.911408	0.216845
H	-1.948293	-4.531060	1.260711
H	-2.371562	-3.608282	-0.180835
H	0.665371	-1.160525	-1.934849
H	-0.864017	-2.049628	-2.068369
H	-0.108342	-1.373257	-3.503242

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	1.731527
S2	P4	2.079856
S2	C11	1.838732
S3	P4	1.921784
P4	O7	1.596470
P4	O6	1.598338
O5	C13	1.361034
O5	C12	1.366869
O6	C18	1.443429
O7	C19	1.445900
O8	C13	1.200870
N9	C13	1.366370
N9	C10	1.389134
N9	C11	1.430511
C10	C12	1.383684
C10	C14	1.378000
C11	H23	1.089415
C11	H22	1.086217
C12	C15	1.372034
C14	C16	1.391272
C14	H24	1.081152
C15	H25	1.080997
C15	C17	1.391990
C16	H26	1.081011
C16	C17	1.388968
C18	H27	1.089206
C18	H28	1.091920
C18	C20	1.507662
C19	C21	1.508411
C19	H30	1.088138
C19	H29	1.091714
C20	H33	1.089919
C20	H31	1.090041
C20	H32	1.090235
C21	H34	1.090731
C21	H36	1.090418
C21	H35	1.089729

Solvation input


CPCM Dielectric	-0.04024031Eh
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	-2420.15345816	Eh
Nuclear Repulsion	2538.67224193	Eh
Electronic Energy	-4958.82570009	Eh
One Electron Energy	-8382.64416092	Eh
Two Electron Energy	3423.81846083	Eh
Potential Energy	-4834.11254539	Eh
Kinetic Energy	2413.95908722	Eh
Virial Ratio	2.00256606
Dispersion correction	-0.024737734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.98940	9.87171	1.88231
y	-17.05719	14.47626	-2.58093
z	1.04490	0.44409	1.48899
μ [Debye]			8.95831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15345816	Eh
Final Single Point Energy	-2420.1781959
CPCM Dielectric	-0.04024031	Eh
Nuclear Repulsion	2538.67224193	Eh
Dispersion correction	-0.024737734	Eh

Report data

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