Cadusafos_CONF582_water

Title:	Cadusafos_CONF582_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386903
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_CONF582_water
S	1.559067	1.606909	-0.237913
S	-0.641104	-0.655246	-1.045934
P	-0.052058	0.557656	0.531981
O	-1.156279	1.690948	0.744621
O	0.186351	-0.176677	1.802892
C	2.890569	0.323202	-0.083555
C	-1.882884	-1.734139	-0.182778
C	3.551849	0.431891	1.284793
C	-2.964685	-2.070154	-1.205068
C	3.845636	0.541452	-1.243606
C	-1.197291	-2.953939	0.400976
C	4.584228	-0.661137	1.526337
C	-4.105518	-2.874197	-0.597051
C	-1.770594	2.435610	-0.328121
C	-3.221158	2.052441	-0.464521
H	2.412271	-0.653443	-0.192237
H	-2.329743	-1.134079	0.613760
H	2.785991	0.374517	2.058883
H	4.018806	1.415764	1.379955
H	-3.363855	-1.142857	-1.621013
H	-2.524133	-2.625697	-2.037915
H	4.630153	-0.215325	-1.225394
H	4.326128	1.519509	-1.187762
H	3.335329	0.461821	-2.202355
H	-0.390835	-2.677032	1.076626
H	-0.783500	-3.586352	-0.385532
H	-1.910226	-3.550196	0.972457
H	4.150006	-1.653506	1.392371
H	4.962435	-0.603958	2.547225
H	5.441122	-0.578328	0.858034
H	-4.906296	-3.004008	-1.325063
H	-4.528771	-2.365627	0.271001
H	-3.788945	-3.867987	-0.281120
H	-1.238586	2.274779	-1.268722
H	-1.663665	3.487708	-0.066915
H	-3.337383	1.014431	-0.776943
H	-3.762082	2.198604	0.470346
H	-3.686999	2.682976	-1.222138

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	1.855971
S1	P3	2.071085
S2	P3	2.075553
S2	C7	1.857704
P3	O5	1.487044
P3	O4	1.596518
O4	C14	1.443149
C6	C10	1.518389
C6	C8	1.523641
C6	H16	1.092894
C7	C11	1.516153
C7	C9	1.525869
C7	H17	1.092807
C8	H19	1.093211
C8	H18	1.090434
C8	C12	1.522780
C9	H20	1.091891
C9	H21	1.093777
C9	C13	1.522389
C10	H23	1.091140
C10	H24	1.089015
C10	H22	1.090188
C11	H26	1.090763
C11	H27	1.091050
C11	H25	1.087912
C12	H29	1.090194
C12	H28	1.091463
C12	H30	1.089841
C13	H33	1.089793
C13	H31	1.089999
C13	H32	1.091467
C14	H35	1.089299
C14	C15	1.506506
C14	H34	1.092533
C15	H38	1.090214
C15	H36	1.090220
C15	H37	1.089926

Solvation input


CPCM Dielectric	-0.02772032Eh
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	-1683.31593794	Eh
Nuclear Repulsion	1558.32140999	Eh
Electronic Energy	-3241.63734793	Eh
One Electron Energy	-5414.50853391	Eh
Two Electron Energy	2172.87118599	Eh
Potential Energy	-3361.85378902	Eh
Kinetic Energy	1678.53785108	Eh
Virial Ratio	2.00284658
Dispersion correction	-0.017521248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.54033	1.94954	-0.59079
y	-12.39791	12.31708	-0.08084
z	-2.66314	0.85852	-1.80462
μ [Debye]			4.83091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31593794	Eh
Final Single Point Energy	-1683.33345919
CPCM Dielectric	-0.02772032	Eh
Nuclear Repulsion	1558.32140999	Eh
Dispersion correction	-0.017521248	Eh

Report data

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