Cadusafos_CONF134_water

Title:	Cadusafos_CONF134_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386944
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_CONF134_water
S	1.320548	0.125547	-1.124403
S	-1.871781	-0.352328	-0.808457
P	-0.280430	0.640250	0.087982
O	-0.575618	2.159117	-0.330383
O	-0.099305	0.418391	1.549507
C	2.818701	0.602267	-0.148123
C	-1.998036	-1.967993	0.089511
C	3.162621	-0.440118	0.908740
C	-0.713967	-2.786333	0.076539
C	2.751858	2.015196	0.401358
C	-2.584048	-1.790302	1.478647
C	3.446839	-1.824411	0.351568
C	-0.269241	-3.229952	-1.305004
C	-1.245534	3.077351	0.562075
C	-2.723865	2.804977	0.700244
H	3.582335	0.571281	-0.931096
H	-2.737238	-2.477141	-0.536065
H	2.367815	-0.484400	1.654794
H	4.051795	-0.075334	1.431609
H	0.086437	-2.242403	0.584554
H	-0.905177	-3.670741	0.691096
H	2.491503	2.739867	-0.368479
H	3.732476	2.286147	0.795634
H	2.039118	2.105280	1.220865
H	-2.830120	-2.771763	1.888308
H	-3.498963	-1.199773	1.457952
H	-1.882953	-1.313774	2.160322
H	3.701595	-2.518373	1.152704
H	4.285316	-1.803865	-0.347006
H	2.585287	-2.236441	-0.176377
H	-1.036676	-3.840289	-1.784281
H	0.638637	-3.830267	-1.242623
H	-0.059641	-2.383075	-1.957604
H	-1.076415	4.057542	0.120472
H	-0.754412	3.064502	1.536134
H	-3.164307	3.592880	1.312167
H	-3.227477	2.811817	-0.266275
H	-2.926559	1.852920	1.190959

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	1.850634
S1	P3	2.073144
S2	P3	2.078753
S2	C7	1.852744
P3	O4	1.602848
P3	O5	1.489323
O4	C14	1.445138
C6	C10	1.517487
C6	H16	1.094141
C6	C8	1.523748
C7	H17	1.094073
C7	C9	1.522722
C7	C11	1.518118
C8	H19	1.094116
C8	C12	1.519042
C8	H18	1.090997
C9	C13	1.517643
C9	H21	1.093809
C9	H20	1.092971
C10	H24	1.089819
C10	H23	1.091091
C10	H22	1.088844
C11	H27	1.087793
C11	H26	1.089138
C11	H25	1.091622
C12	H28	1.090093
C12	H30	1.091222
C12	H29	1.091545
C13	H33	1.089504
C13	H32	1.090189
C13	H31	1.091409
C14	C15	1.509550
C14	H35	1.090943
C14	H34	1.088296
C15	H36	1.090518
C15	H38	1.090091
C15	H37	1.089877

Solvation input


CPCM Dielectric	-0.02241412Eh
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	-1683.31226278	Eh
Nuclear Repulsion	1614.71020165	Eh
Electronic Energy	-3298.02246442	Eh
One Electron Energy	-5527.97021097	Eh
Two Electron Energy	2229.94774655	Eh
Potential Energy	-3361.86420996	Eh
Kinetic Energy	1678.55194718	Eh
Virial Ratio	2.00283597
Dispersion correction	-0.020251387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.37186	-5.21628	0.15558
y	-8.07701	8.06493	-0.01208
z	8.42905	-8.38361	0.04544
μ [Debye]			0.41312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31226278	Eh
Final Single Point Energy	-1683.33251416
CPCM Dielectric	-0.02241412	Eh
Nuclear Repulsion	1614.71020165	Eh
Dispersion correction	-0.020251387	Eh

Report data

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