Cadusafos_CONF844_water

Title:	Cadusafos_CONF844_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386878
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_CONF844_water
S	1.602940	0.859302	-0.782260
S	-0.646495	-1.565380	-0.601008
P	-0.208224	0.337426	0.086079
O	-1.232083	1.254910	-0.737854
O	-0.245858	0.478631	1.569629
C	2.803246	0.351045	0.532325
C	-1.858698	-2.155102	0.669918
C	4.075836	1.153001	0.271230
C	-3.168812	-1.378168	0.661055
C	3.012704	-1.149342	0.525486
C	-2.031491	-3.643357	0.410382
C	5.142728	0.902398	1.327569
C	-3.933929	-1.395762	-0.649938
C	-1.337637	2.670242	-0.451273
C	-2.454404	2.947574	0.523169
H	2.375067	0.671023	1.483094
H	-1.370919	-2.022223	1.635655
H	3.828294	2.216676	0.257954
H	4.472224	0.908005	-0.718047
H	-3.787500	-1.812800	1.451714
H	-2.984490	-0.346760	0.967968
H	2.079165	-1.688723	0.681505
H	3.689880	-1.439449	1.329601
H	3.444842	-1.482279	-0.418818
H	-2.421900	-3.852845	-0.585373
H	-2.736849	-4.050487	1.136622
H	-1.090413	-4.180163	0.525442
H	4.753001	1.072624	2.332487
H	5.984409	1.579185	1.181646
H	5.531972	-0.114376	1.287359
H	-3.364379	-0.932923	-1.455525
H	-4.866267	-0.840509	-0.547665
H	-4.191542	-2.408096	-0.960697
H	-1.529185	3.145277	-1.411958
H	-0.385909	3.056944	-0.079830
H	-2.258591	2.506032	1.499502
H	-2.547960	4.025744	0.657469
H	-3.409170	2.573836	0.154009

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	1.851268
S1	P3	2.075255
S2	P3	2.069986
S2	C7	1.852690
P3	O5	1.490730
P3	O4	1.602788
O4	C14	1.447907
C6	H16	1.090727
C6	C10	1.514952
C6	C8	1.526692
C7	C9	1.523189
C7	H17	1.090061
C7	C11	1.520565
C8	C12	1.522141
C8	H18	1.092180
C8	H19	1.093533
C9	H20	1.093993
C9	C13	1.518030
C9	H21	1.091775
C10	H24	1.090550
C10	H23	1.090564
C10	H22	1.089389
C11	H27	1.089508
C11	H25	1.089877
C11	H26	1.091196
C12	H29	1.089845
C12	H28	1.091203
C12	H30	1.089476
C13	H31	1.089760
C13	H33	1.089842
C13	H32	1.089963
C14	H34	1.088699
C14	C15	1.507852
C14	H35	1.092380
C15	H38	1.089742
C15	H36	1.089279
C15	H37	1.090523

Solvation input


CPCM Dielectric	-0.02336164Eh
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	-1683.31599431	Eh
Nuclear Repulsion	1562.61898285	Eh
Electronic Energy	-3245.93497716	Eh
One Electron Energy	-5423.57281065	Eh
Two Electron Energy	2177.63783349	Eh
Potential Energy	-3361.86581654	Eh
Kinetic Energy	1678.54982223	Eh
Virial Ratio	2.00283946
Dispersion correction	-0.017665886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81298	0.85129	0.03831
y	-2.82775	2.86024	0.03249
z	7.59767	-7.60134	-0.00367
μ [Debye]			0.12802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31599431	Eh
Final Single Point Energy	-1683.3336602
CPCM Dielectric	-0.02336164	Eh
Nuclear Repulsion	1562.61898285	Eh
Dispersion correction	-0.017665886	Eh

Report data

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