Cadusafos_CONF729_water

Title:	Cadusafos_CONF729_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386890
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_CONF729_water
S	1.737187	0.660399	-0.708202
S	-0.593443	-1.657856	-0.400395
P	-0.123223	0.287161	0.130068
O	-1.073024	1.155078	-0.825577
O	-0.227312	0.576225	1.588084
C	2.886935	0.132559	0.644907
C	-1.918145	-2.070743	0.826684
C	4.184013	0.916955	0.478519
C	-3.182967	-1.238877	0.650992
C	3.112694	-1.365365	0.609203
C	-2.151162	-3.566671	0.686941
C	4.051822	2.415058	0.691543
C	-3.846803	-1.330766	-0.712273
C	-1.176781	2.587340	-0.654248
C	-2.377600	2.943699	0.185157
H	2.414575	0.422312	1.584685
H	-1.492574	-1.871908	1.810297
H	4.621676	0.705387	-0.501397
H	4.883215	0.509282	1.214211
H	-3.881394	-1.578663	1.422461
H	-2.970276	-0.194318	0.888981
H	3.781972	-1.651283	1.423005
H	3.572713	-1.673833	-0.330211
H	2.183886	-1.921195	0.732874
H	-2.498239	-3.843400	-0.308501
H	-2.913935	-3.876310	1.403465
H	-1.246103	-4.134877	0.900352
H	3.606320	2.635830	1.663137
H	3.433301	2.887478	-0.071683
H	5.031183	2.892938	0.660899
H	-4.121479	-2.355163	-0.967043
H	-3.200297	-0.950590	-1.504094
H	-4.762058	-0.738697	-0.725611
H	-1.268053	2.993208	-1.660924
H	-0.258393	2.991094	-0.220673
H	-3.294796	2.532895	-0.237463
H	-2.273237	2.588911	1.210496
H	-2.480810	4.028967	0.214626

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	1.852415
S1	P3	2.074398
S2	P3	2.070166
S2	C7	1.852305
P3	O4	1.602704
P3	O5	1.490035
O4	C14	1.446200
C6	H16	1.090992
C6	C10	1.515262
C6	C8	1.524918
C7	C9	1.524022
C7	H17	1.090019
C7	C11	1.520403
C8	C12	1.518936
C8	H18	1.093867
C8	H19	1.093766
C9	H21	1.092236
C9	C13	1.519083
C9	H20	1.094723
C10	H23	1.090536
C10	H22	1.091767
C10	H24	1.089461
C11	H25	1.089929
C11	H26	1.091378
C11	H27	1.089740
C12	H30	1.090163
C12	H28	1.091424
C12	H29	1.090075
C13	H31	1.090754
C13	H33	1.090145
C13	H32	1.090635
C14	H34	1.089246
C14	C15	1.507832
C14	H35	1.092905
C15	H36	1.090237
C15	H37	1.089994
C15	H38	1.090563

Solvation input


CPCM Dielectric	-0.02351557Eh
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	-1683.31644927	Eh
Nuclear Repulsion	1571.80128124	Eh
Electronic Energy	-3255.11773050	Eh
One Electron Energy	-5441.97316689	Eh
Two Electron Energy	2186.85543638	Eh
Potential Energy	-3361.85683094	Eh
Kinetic Energy	1678.54038168	Eh
Virial Ratio	2.00284537
Dispersion correction	-0.017892868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.17696	3.19361	0.01665
y	0.31740	-0.34582	-0.02842
z	5.68371	-5.72768	-0.04397
μ [Debye]			0.13963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31644927	Eh
Final Single Point Energy	-1683.33434214
CPCM Dielectric	-0.02351557	Eh
Nuclear Repulsion	1571.80128124	Eh
Dispersion correction	-0.017892868	Eh

Report data

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