Cadusafos_CONF963_water

Title:	Cadusafos_CONF963_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386863
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_CONF963_water
S	1.604184	-0.304276	-0.424901
S	-1.593790	-0.972687	-0.857959
P	-0.290655	0.265366	0.171287
O	-0.458939	1.661297	-0.593131
O	-0.506104	0.311356	1.646118
C	2.629309	0.850204	0.608869
C	-1.828021	-2.362908	0.343427
C	3.809213	1.285091	-0.254636
C	-3.160730	-3.029239	0.020048
C	3.023232	0.167266	1.903178
C	-0.666691	-3.333290	0.273362
C	4.712513	2.282573	0.456433
C	-4.380359	-2.158552	0.268341
C	-1.540315	2.571322	-0.280487
C	-0.988660	3.972503	-0.237488
H	2.013903	1.727714	0.820373
H	-1.886980	-1.912033	1.335091
H	3.425681	1.736597	-1.171495
H	4.391044	0.408540	-0.554181
H	-3.152363	-3.396823	-1.010026
H	-3.219024	-3.917354	0.655212
H	3.566395	0.859730	2.548176
H	3.666143	-0.694000	1.716255
H	2.147887	-0.172590	2.453967
H	0.279617	-2.856642	0.527274
H	-0.572026	-3.768954	-0.721633
H	-0.827454	-4.145913	0.984430
H	4.142310	3.134403	0.832376
H	5.466008	2.668244	-0.230560
H	5.239142	1.834714	1.299333
H	-4.396620	-1.791245	1.295811
H	-5.296483	-2.726851	0.106564
H	-4.412310	-1.292399	-0.393260
H	-2.000143	2.308590	0.673516
H	-2.296598	2.466807	-1.059325
H	-0.526652	4.250903	-1.185407
H	-1.802171	4.672832	-0.043926
H	-0.250872	4.085718	0.557895

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	1.858060
S1	P3	2.066482
S2	C7	1.852271
S2	P3	2.071300
P3	O5	1.491194
P3	O4	1.600399
O4	C14	1.447503
C6	C8	1.525431
C6	C10	1.515525
C6	H16	1.092466
C7	H17	1.090945
C7	C11	1.515004
C7	C9	1.524692
C8	C12	1.522019
C8	H18	1.091597
C8	H19	1.093890
C9	C13	1.518960
C9	H20	1.093728
C9	H21	1.093426
C10	H22	1.091125
C10	H24	1.088623
C10	H23	1.090896
C11	H27	1.091704
C11	H26	1.090312
C11	H25	1.089570
C12	H29	1.090163
C12	H28	1.091824
C12	H30	1.090136
C13	H32	1.090146
C13	H31	1.091271
C13	H33	1.090393
C14	C15	1.506479
C14	H34	1.091142
C14	H35	1.090631
C15	H37	1.090746
C15	H36	1.090646
C15	H38	1.090772

Solvation input


CPCM Dielectric	-0.02432513Eh
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	-1683.31649138	Eh
Nuclear Repulsion	1544.64281353	Eh
Electronic Energy	-3227.95930491	Eh
One Electron Energy	-5387.51643850	Eh
Two Electron Energy	2159.55713359	Eh
Potential Energy	-3361.85268779	Eh
Kinetic Energy	1678.53619640	Eh
Virial Ratio	2.00284790
Dispersion correction	-0.016531320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.79510	-3.77391	0.02119
y	2.68970	-2.41938	0.27032
z	6.63029	-6.90703	-0.27674
μ [Debye]			0.98479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31649138	Eh
Final Single Point Energy	-1683.3330227
CPCM Dielectric	-0.02432513	Eh
Nuclear Repulsion	1544.64281353	Eh
Dispersion correction	-0.016531320	Eh

Report data

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