Cadusafos_CONF621_gas

Title:	Cadusafos_CONF621_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387115
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_CONF621_gas
S	1.079115	0.917821	-1.460160
S	-0.753833	-0.760390	0.877989
P	-0.078094	1.117945	0.255150
O	-1.318762	1.867130	-0.437053
O	0.534684	1.770780	1.431231
C	2.797067	0.849095	-0.774434
C	-1.298138	-1.642840	-0.644705
C	3.030348	-0.281680	0.219981
C	-1.482135	-3.111741	-0.257524
C	3.242402	2.207032	-0.258039
C	-2.577145	-1.066159	-1.226126
C	2.821244	-1.670416	-0.356592
C	-0.208834	-3.851323	0.121528
C	-2.464784	2.222202	0.353995
C	-2.288006	3.562240	1.032468
H	3.355675	0.621081	-1.688265
H	-0.485372	-1.556805	-1.371277
H	2.411732	-0.134034	1.106815
H	4.065228	-0.186100	0.563555
H	-2.215773	-3.180954	0.551228
H	-1.940406	-3.608702	-1.117793
H	2.710374	2.481897	0.649010
H	3.080683	2.985639	-1.001764
H	4.309970	2.175086	-0.031045
H	-3.379534	-1.072485	-0.487670
H	-2.899811	-1.670520	-2.076733
H	-2.443842	-0.048318	-1.582335
H	3.023506	-2.436413	0.391382
H	3.482469	-1.852079	-1.205785
H	1.796437	-1.809682	-0.696642
H	-0.428406	-4.891578	0.361338
H	0.280836	-3.408202	0.988173
H	0.507736	-3.848321	-0.700773
H	-2.676713	1.436440	1.085647
H	-3.301390	2.246326	-0.344636
H	-3.209356	3.829114	1.551570
H	-1.481538	3.536055	1.762646
H	-2.073514	4.345454	0.306602

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	1.851027
S1	P3	2.078815
S2	C7	1.842168
S2	P3	2.091099
P3	O5	1.478126
P3	O4	1.606138
O4	C14	1.437080
C6	H16	1.095044
C6	C10	1.519533
C6	C8	1.523789
C7	C9	1.530175
C7	H17	1.093571
C7	C11	1.518707
C8	H19	1.094603
C8	H18	1.091311
C8	C12	1.518140
C9	C13	1.520512
C9	H20	1.094118
C9	H21	1.094096
C10	H24	1.091901
C10	H23	1.088811
C10	H22	1.086896
C11	H26	1.092199
C11	H25	1.090498
C11	H27	1.086579
C12	H29	1.091489
C12	H30	1.088696
C12	H28	1.089553
C13	H33	1.090716
C13	H32	1.089590
C13	H31	1.089886
C14	C15	1.512375
C14	H34	1.094372
C14	H35	1.090219
C15	H37	1.088226
C15	H36	1.090676
C15	H38	1.089180

Total SCF energy

	Value	Units
Total Energy	-1683.30569828	Eh
Nuclear Repulsion	1608.28967549	Eh
Electronic Energy	-3291.59537377	Eh
One Electron Energy	-5513.83878884	Eh
Two Electron Energy	2222.24341507	Eh
Potential Energy	-3361.87430755	Eh
Kinetic Energy	1678.56860927	Eh
Virial Ratio	2.00282210
Dispersion correction	-0.019935111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.09619	-1.53044	-0.43424
y	-11.08042	10.39613	-0.68428
z	-1.51956	0.80357	-0.71599
μ [Debye]			2.74873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30569828	Eh
Final Single Point Energy	-1683.32563339
Nuclear Repulsion	1608.28967549	Eh
Dispersion correction	-0.019935111	Eh

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