Phosalone_CONF136_water

Title:	Phosalone_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381323
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_CONF136_water
Cl	5.528639	0.140326	1.310676
S	-0.966352	-1.479378	-1.381082
S	-2.906813	-2.321943	1.090610
P	-2.078554	-0.804621	0.252865
O	1.052291	2.377057	0.105686
O	-3.007226	0.367047	-0.304517
O	-1.116126	0.111265	1.139667
O	-0.954225	2.660270	-0.879009
N	0.440981	0.876981	-1.394976
C	1.675056	0.478274	-0.907651
C	-0.427715	0.075975	-2.196866
C	2.040081	1.433842	0.023907
C	0.053025	2.019103	-0.747527
C	2.491147	-0.597301	-1.182103
C	3.212616	1.385687	0.733809
C	3.688324	-0.680333	-0.475711
C	4.030194	0.290944	0.456653
C	-4.070811	0.085593	-1.242880
C	-0.487539	-0.361748	2.351859
C	-5.408930	0.127833	-0.550801
C	0.594020	-1.383572	2.108476
H	-1.286431	0.664866	-2.509871
H	0.091317	-0.256457	-3.096471
H	2.229086	-1.356043	-1.906456
H	3.478392	2.141858	1.460048
H	4.354490	-1.511854	-0.658641
H	-3.996949	0.853224	-2.011473
H	-3.910913	-0.880778	-1.727337
H	-0.077547	0.536315	2.810129
H	-1.256483	-0.757826	3.015901
H	-6.197907	-0.023501	-1.288923
H	-5.495046	-0.656972	0.200585
H	-5.580397	1.091852	-0.071152
H	1.051129	-1.633967	3.066368
H	0.200536	-2.306436	1.682504
H	1.379105	-1.003711	1.456553

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	1.731294
S2	C11	1.837051
S2	P4	2.088558
S3	P4	1.920962
P4	O6	1.595592
P4	O7	1.597352
O5	C13	1.361850
O5	C12	1.368237
O6	C18	1.446013
O7	C19	1.445086
O8	C13	1.201222
N9	C13	1.368993
N9	C10	1.385422
N9	C11	1.428030
C10	C12	1.383529
C10	C14	1.377748
C11	H22	1.087271
C11	H23	1.090502
C12	C15	1.371539
C14	C16	1.392522
C14	H24	1.081227
C15	C17	1.394171
C15	H25	1.081598
C16	H26	1.081049
C16	C17	1.389085
C18	H27	1.088783
C18	C20	1.507090
C18	H28	1.092767
C19	H30	1.090461
C19	H29	1.088403
C19	C21	1.507690
C20	H33	1.090320
C20	H32	1.089915
C20	H31	1.090968
C21	H36	1.088879
C21	H34	1.090506
C21	H35	1.089936

Solvation input


CPCM Dielectric	-0.03792458Eh
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	-2420.15545597	Eh
Nuclear Repulsion	2499.27161194	Eh
Electronic Energy	-4919.42706791	Eh
One Electron Energy	-8304.34657418	Eh
Two Electron Energy	3384.91950627	Eh
Potential Energy	-4834.10162333	Eh
Kinetic Energy	2413.94616736	Eh
Virial Ratio	2.00257226
Dispersion correction	-0.023382340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.33321	21.45863	1.12542
y	-3.67374	3.09003	-0.58371
z	-1.82281	0.23464	-1.58816
μ [Debye]			5.16526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15545597	Eh
Final Single Point Energy	-2420.17883831
CPCM Dielectric	-0.03792458	Eh
Nuclear Repulsion	2499.27161194	Eh
Dispersion correction	-0.023382340	Eh

Report data

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