Cadusafos_CONF908_water

Title:	Cadusafos_CONF908_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386872
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_CONF908_water
S	1.623861	0.861391	-0.701119
S	-0.647360	-1.518030	-0.480494
P	-0.201184	0.392366	0.160211
O	-1.224679	1.282082	-0.690032
O	-0.257894	0.581267	1.637539
C	2.812907	0.364918	0.628964
C	-2.198736	-1.826697	0.495890
C	4.110336	1.111870	0.328019
C	-3.285087	-2.328726	-0.445172
C	2.972496	-1.140863	0.680872
C	-1.889441	-2.791829	1.623217
C	5.173837	0.872630	1.390752
C	-3.736274	-1.307685	-1.475175
C	-1.511832	2.652296	-0.325304
C	-3.001638	2.811870	-0.167826
H	2.400481	0.736177	1.568123
H	-2.515726	-0.869123	0.914418
H	3.899626	2.181740	0.267640
H	4.493416	0.808651	-0.650520
H	-2.955399	-3.249066	-0.935269
H	-4.135540	-2.609378	0.183086
H	3.380278	-1.526812	-0.254098
H	2.025034	-1.643544	0.872734
H	3.651319	-1.419452	1.487804
H	-1.539331	-3.752175	1.243077
H	-2.791902	-2.972676	2.210269
H	-1.128594	-2.390361	2.291408
H	5.526855	-0.158084	1.396736
H	4.796600	1.103452	2.388418
H	6.038411	1.511086	1.209303
H	-4.067195	-0.384397	-0.995604
H	-4.571248	-1.693992	-2.059636
H	-2.937717	-1.052615	-2.171848
H	-1.125841	3.284830	-1.124578
H	-0.994322	2.924822	0.595820
H	-3.384520	2.190436	0.641941
H	-3.229941	3.851085	0.069164
H	-3.530559	2.555473	-1.085822

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	1.851874
S1	P3	2.071874
S2	P3	2.063780
S2	C7	1.858862
P3	O5	1.490435
P3	O4	1.600640
O4	C14	1.446710
C6	H16	1.090847
C6	C10	1.515104
C6	C8	1.527032
C7	C11	1.515919
C7	C9	1.522429
C7	H17	1.092061
C8	H19	1.093723
C8	H18	1.092093
C8	C12	1.522390
C9	C13	1.518881
C9	H20	1.093579
C9	H21	1.093958
C10	H24	1.090666
C10	H23	1.089579
C10	H22	1.090602
C11	H25	1.090572
C11	H26	1.091683
C11	H27	1.089286
C12	H30	1.089972
C12	H29	1.091295
C12	H28	1.089509
C13	H33	1.090003
C13	H31	1.091768
C13	H32	1.089958
C14	H34	1.089921
C14	C15	1.506581
C14	H35	1.091126
C15	H37	1.090071
C15	H36	1.090184
C15	H38	1.090052

Solvation input


CPCM Dielectric	-0.02433005Eh
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	-1683.31663976	Eh
Nuclear Repulsion	1554.89161657	Eh
Electronic Energy	-3238.20825633	Eh
One Electron Energy	-5408.04828750	Eh
Two Electron Energy	2169.84003116	Eh
Potential Energy	-3361.86607024	Eh
Kinetic Energy	1678.54943047	Eh
Virial Ratio	2.00284008
Dispersion correction	-0.017452262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.78772	1.55463	-0.23310
y	-2.66644	2.77186	0.10542
z	5.69627	-5.86949	-0.17321
μ [Debye]			0.78529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31663976	Eh
Final Single Point Energy	-1683.33409203
CPCM Dielectric	-0.02433005	Eh
Nuclear Repulsion	1554.89161657	Eh
Dispersion correction	-0.017452262	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License