Cadusafos_CONF533_water

Title:	Cadusafos_CONF533_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386912
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_CONF533_water
S	1.339369	0.241944	-0.966215
S	-1.199296	-0.337547	1.193325
P	-0.101425	1.135302	0.226949
O	-0.983277	1.732471	-0.966015
O	0.366277	2.108144	1.251935
C	2.400121	-0.544778	0.332510
C	-1.775058	-1.407261	-0.205658
C	3.419623	0.437381	0.898597
C	-1.002731	-2.719795	-0.184310
C	3.027824	-1.779546	-0.292124
C	-3.278506	-1.575577	-0.076349
C	4.456476	0.934995	-0.094572
C	-1.318657	-3.607676	-1.379884
C	-1.841692	2.881184	-0.774027
C	-3.016183	2.612166	0.134624
H	1.726306	-0.863392	1.131708
H	-1.555621	-0.873268	-1.132310
H	3.922591	-0.074953	1.724588
H	2.895521	1.283847	1.343757
H	0.066250	-2.499355	-0.179507
H	-1.216082	-3.252964	0.746136
H	2.273009	-2.517650	-0.560272
H	3.705891	-2.240628	0.427989
H	3.604714	-1.548538	-1.187865
H	-3.663087	-2.163785	-0.910400
H	-3.788419	-0.612934	-0.091249
H	-3.547755	-2.091322	0.846775
H	3.992416	1.433331	-0.947253
H	5.079017	0.125931	-0.477325
H	5.120450	1.656888	0.381221
H	-2.352260	-3.953955	-1.378994
H	-0.680380	-4.491344	-1.375615
H	-1.144009	-3.080387	-2.319638
H	-2.183114	3.132781	-1.776090
H	-1.245651	3.717414	-0.405824
H	-3.675947	3.480098	0.109568
H	-3.591239	1.745972	-0.192606
H	-2.714519	2.459110	1.170276

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	P3	2.073069
S1	C6	1.852245
S2	C7	1.852820
S2	P3	2.075690
P3	O4	1.599199
P3	O5	1.488544
O4	C14	1.446816
C6	H16	1.092822
C6	C10	1.519484
C6	C8	1.524623
C7	H17	1.091781
C7	C11	1.518357
C7	C9	1.523053
C8	H19	1.090576
C8	C12	1.519562
C8	H18	1.094406
C9	H21	1.093397
C9	C13	1.522347
C9	H20	1.091484
C10	H24	1.090192
C10	H22	1.089241
C10	H23	1.091299
C11	H27	1.091167
C11	H25	1.090657
C11	H26	1.089456
C12	H29	1.090248
C12	H30	1.090124
C12	H28	1.091217
C13	H33	1.091638
C13	H31	1.090067
C13	H32	1.090085
C14	H35	1.090926
C14	H34	1.088118
C14	C15	1.509121
C15	H38	1.089496
C15	H36	1.090515
C15	H37	1.089982

Solvation input


CPCM Dielectric	-0.02684150Eh
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	-1683.31507503	Eh
Nuclear Repulsion	1587.97310121	Eh
Electronic Energy	-3271.28817624	Eh
One Electron Energy	-5473.67792311	Eh
Two Electron Energy	2202.38974688	Eh
Potential Energy	-3361.85673730	Eh
Kinetic Energy	1678.54166227	Eh
Virial Ratio	2.00284379
Dispersion correction	-0.019100580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63092	-1.45062	-0.81971
y	-13.39557	11.79016	-1.60541
z	-4.49335	3.41450	-1.07886
μ [Debye]			5.33971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31507503	Eh
Final Single Point Energy	-1683.33417561
CPCM Dielectric	-0.0268415	Eh
Nuclear Repulsion	1587.97310121	Eh
Dispersion correction	-0.019100580	Eh

Report data

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