Cadusafos_CONF343_water

Title:	Cadusafos_CONF343_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386926
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_CONF343_water
S	0.847634	0.618196	-1.233418
S	-0.994649	-1.116569	1.059051
P	-0.303963	0.748711	0.496202
O	-1.618390	1.446343	-0.090784
O	0.359181	1.416348	1.651344
C	2.580895	0.389821	-0.628965
C	-1.851408	-1.734041	-0.465181
C	2.719005	-0.759978	0.361997
C	-1.515178	-3.209113	-0.654236
C	3.165125	1.709627	-0.158966
C	-3.345928	-1.500387	-0.348161
C	4.173487	-1.121022	0.632001
C	-0.055574	-3.494039	-0.959103
C	-1.633616	2.859657	-0.410614
C	-2.151429	3.667086	0.752463
H	3.075972	0.097851	-1.559692
H	-1.447468	-1.173318	-1.311419
H	2.199680	-1.634498	-0.033430
H	2.231736	-0.503380	1.304710
H	-1.842317	-3.777892	0.220797
H	-2.132354	-3.558698	-1.487124
H	2.703862	2.049328	0.766481
H	3.036717	2.486838	-0.911272
H	4.236003	1.602960	0.018736
H	-3.770177	-2.059087	0.486729
H	-3.838342	-1.839811	-1.261374
H	-3.587470	-0.448242	-0.211468
H	4.230266	-2.001402	1.272488
H	4.711460	-0.318343	1.136342
H	4.704628	-1.351726	-0.293068
H	0.284828	-2.924643	-1.825520
H	0.089490	-4.551474	-1.181718
H	0.592681	-3.243382	-0.119654
H	-2.287088	2.952061	-1.276311
H	-0.637852	3.192268	-0.712536
H	-1.481191	3.617531	1.609890
H	-2.233767	4.711740	0.451626
H	-3.140991	3.330836	1.062128

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	1.849787
S1	P3	2.082017
S2	C7	1.854344
S2	P3	2.067152
P3	O4	1.599675
P3	O5	1.489917
O4	C14	1.449131
C6	C10	1.517930
C6	H16	1.093892
C6	C8	1.524178
C7	C11	1.517194
C7	C9	1.524674
C7	H17	1.092564
C8	H18	1.091259
C8	C12	1.522752
C8	H19	1.091779
C9	C13	1.518081
C9	H21	1.093992
C9	H20	1.093715
C10	H22	1.088399
C10	H24	1.090750
C10	H23	1.089270
C11	H27	1.088134
C11	H25	1.090493
C11	H26	1.091622
C12	H29	1.089985
C12	H28	1.090191
C12	H30	1.091370
C13	H33	1.089834
C13	H31	1.091221
C13	H32	1.090307
C14	H34	1.088575
C14	H35	1.092398
C14	C15	1.507587
C15	H37	1.090222
C15	H36	1.089429
C15	H38	1.090041

Solvation input


CPCM Dielectric	-0.02529865Eh
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	-1683.31427717	Eh
Nuclear Repulsion	1590.34817528	Eh
Electronic Energy	-3273.66245246	Eh
One Electron Energy	-5478.80392119	Eh
Two Electron Energy	2205.14146874	Eh
Potential Energy	-3361.85136350	Eh
Kinetic Energy	1678.53708632	Eh
Virial Ratio	2.00284604
Dispersion correction	-0.018921628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.86932	-6.06659	-0.19727
y	-6.33537	5.77739	-0.55798
z	-4.66529	2.61341	-2.05188
μ [Debye]			5.42807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31427717	Eh
Final Single Point Energy	-1683.3331988
CPCM Dielectric	-0.02529865	Eh
Nuclear Repulsion	1590.34817528	Eh
Dispersion correction	-0.018921628	Eh

Report data

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