Cadusafos_CONF322_water

Title:	Cadusafos_CONF322_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386929
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_CONF322_water
S	1.538723	1.191040	-0.316910
S	-0.685480	-1.204395	-0.648745
P	-0.132053	0.365730	0.597973
O	-1.225419	1.525063	0.452169
O	0.027340	-0.020855	2.025488
C	2.912551	0.170106	0.399064
C	-1.827606	-2.173930	0.439275
C	4.171870	1.021664	0.251631
C	-3.100594	-1.417740	0.798475
C	3.014975	-1.180262	-0.279557
C	-2.085757	-3.479143	-0.297295
C	5.389654	0.365381	0.887135
C	-3.974443	-1.010583	-0.375528
C	-1.613943	2.106699	-0.807705
C	-2.943880	2.790484	-0.627879
H	2.686368	0.048470	1.459514
H	-1.268767	-2.387974	1.350664
H	4.003735	1.993744	0.719865
H	4.366466	1.209701	-0.808240
H	-3.668871	-2.073806	1.464790
H	-2.849676	-0.540332	1.397398
H	3.805332	-1.772082	0.183682
H	3.248450	-1.072788	-1.339615
H	2.092477	-1.751160	-0.190124
H	-1.164282	-4.038923	-0.455410
H	-2.559134	-3.325427	-1.266966
H	-2.752627	-4.099855	0.303225
H	5.204387	0.114483	1.932869
H	6.241672	1.044415	0.856704
H	5.683435	-0.547717	0.370132
H	-3.440185	-0.369425	-1.077913
H	-4.844394	-0.456190	-0.023299
H	-4.343690	-1.874565	-0.928802
H	-1.681613	1.330151	-1.573554
H	-0.849079	2.822810	-1.116559
H	-3.719867	2.083091	-0.334721
H	-2.890855	3.582553	0.118840
H	-3.240948	3.242391	-1.574063

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	1.855351
S1	P3	2.075967
S2	P3	2.079875
S2	C7	1.851550
P3	O5	1.487499
P3	O4	1.600238
O4	C14	1.441018
C6	C8	1.527341
C6	H16	1.091104
C6	C10	1.514764
C7	H17	1.090296
C7	C9	1.523597
C7	C11	1.520776
C8	H19	1.093870
C8	C12	1.522357
C8	H18	1.091994
C9	H21	1.091565
C9	H20	1.094229
C9	C13	1.519102
C10	H22	1.090645
C10	H23	1.090772
C10	H24	1.088543
C11	H25	1.089711
C11	H27	1.091157
C11	H26	1.089943
C12	H29	1.089930
C12	H28	1.091253
C12	H30	1.089655
C13	H33	1.090376
C13	H32	1.090060
C13	H31	1.090807
C14	C15	1.506198
C14	H34	1.092763
C14	H35	1.092347
C15	H37	1.089851
C15	H36	1.090185
C15	H38	1.089832

Solvation input


CPCM Dielectric	-0.02716661Eh
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	-1683.31571888	Eh
Nuclear Repulsion	1564.35021887	Eh
Electronic Energy	-3247.66593775	Eh
One Electron Energy	-5426.61883545	Eh
Two Electron Energy	2178.95289771	Eh
Potential Energy	-3361.85113064	Eh
Kinetic Energy	1678.53541176	Eh
Virial Ratio	2.00284790
Dispersion correction	-0.017927627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.85704	1.62716	-0.22989
y	-6.28846	5.88917	-0.39930
z	-3.36130	1.77519	-1.58612
μ [Debye]			4.19825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31571888	Eh
Final Single Point Energy	-1683.33364651
CPCM Dielectric	-0.02716661	Eh
Nuclear Repulsion	1564.35021887	Eh
Dispersion correction	-0.017927627	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License