Cadusafos_CONF1072_water

Title:	Cadusafos_CONF1072_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386950
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_CONF1072_water
S	1.518634	-0.107160	-0.631229
S	-1.729250	-0.653830	-0.815442
P	-0.290585	0.429370	0.213267
O	-0.495007	1.912231	-0.356214
O	-0.355298	0.301807	1.696394
C	2.687512	0.782082	0.507754
C	-1.936005	-2.149906	0.256295
C	3.841292	1.290714	-0.351636
C	-3.253876	-2.789215	-0.177557
C	3.116938	-0.144320	1.628239
C	-0.744099	-3.077513	0.136992
C	4.849492	2.104233	0.447946
C	-3.619213	-4.001919	0.667933
C	-1.609903	2.726252	0.078474
C	-1.146009	4.155567	0.179270
H	2.151687	1.641951	0.915780
H	-2.036501	-1.787053	1.280216
H	3.437614	1.909988	-1.154878
H	4.345492	0.445035	-0.827766
H	-4.051922	-2.047377	-0.101587
H	-3.192644	-3.081299	-1.229705
H	3.745597	0.389811	2.342134
H	3.687734	-0.990399	1.243308
H	2.259778	-0.531851	2.175755
H	-0.871096	-3.938111	0.794742
H	0.184491	-2.588147	0.428094
H	-0.630452	-3.443899	-0.883947
H	5.374642	1.500563	1.187816
H	4.365389	2.929904	0.972036
H	5.601086	2.531088	-0.215979
H	-2.933624	-4.834757	0.513334
H	-4.618622	-4.352531	0.410475
H	-3.618912	-3.759485	1.732140
H	-1.988330	2.376072	1.040280
H	-2.409087	2.621399	-0.656282
H	-1.985936	4.783843	0.476412
H	-0.361123	4.267343	0.927562
H	-0.774318	4.525169	-0.776593

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	1.858577
S1	P3	2.067441
S2	C7	1.851921
S2	P3	2.073963
P3	O4	1.601554
P3	O5	1.490009
O4	C14	1.447265
C6	H16	1.092231
C6	C8	1.525931
C6	C10	1.515953
C7	H17	1.090952
C7	C11	1.515034
C7	C9	1.527654
C8	C12	1.522370
C8	H18	1.091629
C8	H19	1.093659
C9	H21	1.093653
C9	C13	1.522818
C9	H20	1.092233
C10	H23	1.090793
C10	H22	1.090942
C10	H24	1.088429
C11	H27	1.090629
C11	H25	1.090593
C11	H26	1.089265
C12	H30	1.089906
C12	H29	1.091219
C12	H28	1.089774
C13	H32	1.089969
C13	H31	1.089749
C13	H33	1.091472
C14	C15	1.506087
C14	H34	1.091285
C14	H35	1.090668
C15	H36	1.090184
C15	H38	1.090153
C15	H37	1.090175

Solvation input


CPCM Dielectric	-0.02436994Eh
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	-1683.31633651	Eh
Nuclear Repulsion	1535.10689541	Eh
Electronic Energy	-3218.42323191	Eh
One Electron Energy	-5368.42398919	Eh
Two Electron Energy	2150.00075727	Eh
Potential Energy	-3361.84897627	Eh
Kinetic Energy	1678.53263976	Eh
Virial Ratio	2.00284993
Dispersion correction	-0.016350528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.38219	-5.45283	-0.07064
y	-2.40793	2.59051	0.18258
z	7.29871	-7.53945	-0.24074
μ [Debye]			0.78869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31633651	Eh
Final Single Point Energy	-1683.33268704
CPCM Dielectric	-0.02436994	Eh
Nuclear Repulsion	1535.10689541	Eh
Dispersion correction	-0.016350528	Eh

Report data

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