Cadusafos_CONF487_water

Title:	Cadusafos_CONF487_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386916
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF487_water
S	1.074966	0.774131	-1.049925
S	-0.799525	-1.085856	1.130607
P	-0.254944	0.823529	0.555439
O	-1.560453	1.369514	-0.191607
O	0.201983	1.573381	1.756299
C	2.762782	0.756442	-0.292870
C	-1.382887	-1.876600	-0.438126
C	2.976147	-0.374167	0.704157
C	-0.948560	-3.339033	-0.383574
C	3.139268	2.122820	0.248918
C	-2.882502	-1.700520	-0.588177
C	2.841421	-1.764017	0.109161
C	-1.294251	-4.096467	-1.658186
C	-1.651225	2.748136	-0.624985
C	-2.290014	3.609309	0.434829
H	3.372050	0.552885	-1.178544
H	-0.855696	-1.383856	-1.259403
H	2.308791	-0.252336	1.560395
H	3.988593	-0.249197	1.098850
H	0.129832	-3.385774	-0.221838
H	-1.416790	-3.829584	0.474832
H	3.006295	2.900026	-0.502515
H	4.191739	2.115553	0.538341
H	2.554669	2.390489	1.126591
H	-3.174909	-0.653294	-0.556728
H	-3.419399	-2.227472	0.201835
H	-3.216139	-2.102141	-1.545907
H	1.845877	-1.938076	-0.298245
H	3.024443	-2.526912	0.865923
H	3.561048	-1.916857	-0.696860
H	-2.369604	-4.204821	-1.797111
H	-0.867657	-5.099252	-1.628117
H	-0.891652	-3.593155	-2.538849
H	-2.253536	2.725776	-1.531497
H	-0.663069	3.126980	-0.896034
H	-2.412469	4.619797	0.044227
H	-3.275839	3.236448	0.711865
H	-1.673548	3.670104	1.330957

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C6	1.849910
S1	P3	2.085256
S2	P3	2.067157
S2	C7	1.851084
P3	O5	1.487658
P3	O4	1.600166
O4	C14	1.447983
C6	C10	1.517322
C6	H16	1.094103
C6	C8	1.522453
C7	C11	1.517354
C7	C9	1.526541
C7	H17	1.093263
C8	C12	1.517845
C8	H18	1.092406
C8	H19	1.093822
C9	H21	1.093956
C9	C13	1.522447
C9	H20	1.091454
C10	H23	1.091565
C10	H22	1.089212
C10	H24	1.087986
C11	H25	1.087738
C11	H27	1.090807
C11	H26	1.090897
C12	H29	1.090043
C12	H28	1.089672
C12	H30	1.091280
C13	H33	1.091319
C13	H31	1.089690
C13	H32	1.090167
C14	H34	1.088597
C14	C15	1.507606
C14	H35	1.092448
C15	H38	1.089391
C15	H36	1.090253
C15	H37	1.089782

Solvation input


CPCM Dielectric	-0.02548050Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1683.31440112	Eh
Nuclear Repulsion	1591.39952854	Eh
Electronic Energy	-3274.71392965	Eh
One Electron Energy	-5480.79039867	Eh
Two Electron Energy	2206.07646902	Eh
Potential Energy	-3361.85830823	Eh
Kinetic Energy	1678.54390711	Eh
Virial Ratio	2.00284204
Dispersion correction	-0.018963619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.90902	-1.73980	0.16922
y	-8.78451	8.17063	-0.61388
z	-7.38409	5.29813	-2.08596
μ [Debye]			5.54363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31440112	Eh
Final Single Point Energy	-1683.33336473
CPCM Dielectric	-0.0254805	Eh
Nuclear Repulsion	1591.39952854	Eh
Dispersion correction	-0.018963619	Eh

Report data

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