Cadusafos_CONF463_water

Title:	Cadusafos_CONF463_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386918
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_CONF463_water
S	1.427641	1.169605	1.116614
S	-0.156757	-1.594119	0.362833
P	-0.457546	0.432205	0.685765
O	-0.883020	0.993137	-0.757916
O	-1.407669	0.766149	1.783914
C	2.414243	0.793495	-0.412153
C	-1.881864	-2.249550	0.532203
C	3.741562	0.180500	0.018689
C	-2.840239	-1.746423	-0.539524
C	2.592847	2.061582	-1.222610
C	-1.733261	-3.763055	0.550899
C	3.625110	-1.199694	0.640390
C	-2.430644	-2.030911	-1.973538
C	-1.736324	2.156094	-0.882004
C	-1.100449	3.436441	-0.397379
H	1.857311	0.058943	-0.998157
H	-2.233950	-1.918002	1.509621
H	4.258855	0.864784	0.697448
H	4.363650	0.119826	-0.878816
H	-3.803521	-2.222834	-0.333045
H	-3.012043	-0.676741	-0.406169
H	3.111290	2.831562	-0.650337
H	1.638142	2.466251	-1.553293
H	3.188934	1.844949	-2.111095
H	-2.719676	-4.214540	0.667965
H	-1.116063	-4.094714	1.385447
H	-1.296797	-4.151397	-0.369249
H	3.032956	-1.187146	1.555817
H	4.610940	-1.591775	0.891061
H	3.156284	-1.903157	-0.049339
H	-1.484389	-1.552461	-2.226231
H	-3.183989	-1.651714	-2.664009
H	-2.324888	-3.099321	-2.163502
H	-2.675377	1.966959	-0.360051
H	-1.956074	2.217240	-1.946117
H	-0.165161	3.648912	-0.913393
H	-1.787036	4.258550	-0.602183
H	-0.912497	3.428224	0.675960

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	1.857948
S1	P3	2.069618
S2	P3	2.073824
S2	C7	1.853178
P3	O4	1.606203
P3	O5	1.490028
O4	C14	1.447755
C6	C10	1.515515
C6	C8	1.524193
C6	H16	1.092310
C7	C9	1.523226
C7	C11	1.520898
C7	H17	1.090520
C8	H19	1.093705
C8	C12	1.518226
C8	H18	1.093869
C9	H21	1.091568
C9	C13	1.518255
C9	H20	1.094309
C10	H24	1.091630
C10	H23	1.088379
C10	H22	1.090481
C11	H26	1.089680
C11	H25	1.091127
C11	H27	1.089946
C12	H29	1.090149
C12	H28	1.090326
C12	H30	1.091047
C13	H33	1.090308
C13	H32	1.089986
C13	H31	1.090031
C14	H35	1.088286
C14	H34	1.090884
C14	C15	1.509466
C15	H38	1.089702
C15	H37	1.090509
C15	H36	1.089118

Solvation input


CPCM Dielectric	-0.02753991Eh
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	-1683.31337095	Eh
Nuclear Repulsion	1596.30270699	Eh
Electronic Energy	-3279.61607794	Eh
One Electron Energy	-5490.60841307	Eh
Two Electron Energy	2210.99233513	Eh
Potential Energy	-3361.85428298	Eh
Kinetic Energy	1678.54091203	Eh
Virial Ratio	2.00284322
Dispersion correction	-0.019240869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.98157	-0.68767	0.29389
y	-4.23910	3.96437	-0.27473
z	-13.09582	10.94855	-2.14727
μ [Debye]			5.55290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31337095	Eh
Final Single Point Energy	-1683.33261182
CPCM Dielectric	-0.02753991	Eh
Nuclear Repulsion	1596.30270699	Eh
Dispersion correction	-0.019240869	Eh

Report data

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