Cadusafos_CONF627_water

Title:	Cadusafos_CONF627_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386899
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_CONF627_water
S	1.359956	0.065044	-0.315819
S	-1.812740	-0.758465	-0.448143
P	-0.459594	0.390647	0.626205
O	-0.883892	1.896361	0.294026
O	-0.449279	0.172936	2.097901
C	2.459802	1.101170	0.767584
C	-1.820584	-2.323844	0.550534
C	3.444523	1.851992	-0.122020
C	-3.125781	-3.048692	0.233661
C	3.111558	0.226227	1.820200
C	-0.579044	-3.152618	0.293121
C	4.374848	0.977307	-0.946987
C	-3.290223	-3.511884	-1.205378
C	-0.994342	2.409711	-1.049228
C	-0.577110	3.856974	-1.053029
H	1.822197	1.841087	1.254377
H	-1.850514	-2.013827	1.594777
H	4.037251	2.491883	0.538076
H	2.886044	2.522594	-0.779045
H	-3.162050	-3.915320	0.899613
H	-3.965890	-2.411157	0.516944
H	3.701252	-0.576735	1.379274
H	2.364732	-0.224291	2.472153
H	3.776269	0.830948	2.440642
H	0.321304	-2.643727	0.635812
H	-0.450841	-3.385363	-0.763142
H	-0.652671	-4.094014	0.841579
H	5.050267	1.596936	-1.536799
H	3.828571	0.343165	-1.648302
H	4.990684	0.329417	-0.322897
H	-2.500121	-4.199393	-1.507845
H	-3.293993	-2.678630	-1.910693
H	-4.239100	-4.034689	-1.324758
H	-2.030553	2.295742	-1.371858
H	-0.361440	1.834780	-1.729596
H	-0.694279	4.257552	-2.059847
H	-1.192308	4.455600	-0.381458
H	0.469086	3.969391	-0.766560

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	1.859296
S1	P3	2.074654
S2	C7	1.856833
S2	P3	2.075015
P3	O4	1.599233
P3	O5	1.487748
O4	C14	1.442241
C6	C8	1.524731
C6	H16	1.091322
C6	C10	1.516018
C7	H17	1.089702
C7	C9	1.526222
C7	C11	1.514777
C8	C12	1.520246
C8	H18	1.093853
C8	H19	1.092377
C9	H21	1.092009
C9	H20	1.093550
C9	C13	1.520665
C10	H22	1.089451
C10	H24	1.092006
C10	H23	1.088925
C11	H26	1.089173
C11	H27	1.091995
C11	H25	1.089511
C12	H28	1.089958
C12	H29	1.091969
C12	H30	1.090185
C13	H31	1.090145
C13	H32	1.091694
C13	H33	1.089929
C14	H34	1.091243
C14	C15	1.506210
C14	H35	1.092708
C15	H36	1.089896
C15	H37	1.089876
C15	H38	1.090517

Solvation input


CPCM Dielectric	-0.02766829Eh
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	-1683.31467598	Eh
Nuclear Repulsion	1561.11092724	Eh
Electronic Energy	-3244.42560322	Eh
One Electron Energy	-5420.16315861	Eh
Two Electron Energy	2175.73755539	Eh
Potential Energy	-3361.85678762	Eh
Kinetic Energy	1678.54211165	Eh
Virial Ratio	2.00284328
Dispersion correction	-0.017347690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.09861	-8.48365	0.61496
y	-3.50783	3.60446	0.09663
z	-5.42284	3.83704	-1.58580
μ [Debye]			4.33022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31467598	Eh
Final Single Point Energy	-1683.33202367
CPCM Dielectric	-0.02766829	Eh
Nuclear Repulsion	1561.11092724	Eh
Dispersion correction	-0.017347690	Eh

Report data

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