Cadusafos_CONF552_water

Title:	Cadusafos_CONF552_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386909
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_CONF552_water
S	1.595065	0.540259	-1.128285
S	-1.100497	-1.105211	-1.106829
P	0.067862	0.034741	0.189101
O	-0.748066	1.368431	0.547383
O	0.455963	-0.635591	1.461195
C	2.894638	1.305567	-0.049972
C	-1.882963	-2.296867	0.077623
C	3.727336	0.248938	0.663103
C	-2.952266	-1.611301	0.918244
C	2.352589	2.367517	0.888168
C	-2.417862	-3.430608	-0.782003
C	4.413604	-0.744583	-0.257879
C	-3.574858	-2.544963	1.947559
C	-1.271711	2.259050	-0.452446
C	-1.822564	3.478871	0.238574
H	3.516391	1.791762	-0.806895
H	-1.082241	-2.673496	0.715397
H	3.110032	-0.274531	1.394743
H	4.486077	0.790970	1.235172
H	-2.516181	-0.758453	1.441518
H	-3.724258	-1.209474	0.257566
H	3.194832	2.895914	1.336851
H	1.770025	1.939228	1.702823
H	1.740479	3.101953	0.366648
H	-3.219386	-3.093084	-1.440813
H	-2.820240	-4.217613	-0.143879
H	-1.634351	-3.878049	-1.392563
H	3.696365	-1.371011	-0.787346
H	5.067710	-1.405647	0.310280
H	5.027093	-0.236532	-1.003558
H	-4.267453	-1.995827	2.585353
H	-2.814385	-2.987464	2.592811
H	-4.135075	-3.357080	1.485495
H	-2.051866	1.744847	-1.018925
H	-0.477120	2.536874	-1.148714
H	-1.046505	4.011746	0.787986
H	-2.226820	4.157784	-0.512135
H	-2.627958	3.223081	0.926619

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	2.079280
S1	C6	1.854008
S2	C7	1.853436
S2	P3	2.084224
P3	O5	1.489359
P3	O4	1.604005
O4	C14	1.437729
C6	H16	1.093570
C6	C10	1.517123
C6	C8	1.522605
C7	H17	1.090762
C7	C11	1.520014
C7	C9	1.523172
C8	H19	1.093960
C8	H18	1.091046
C8	C12	1.518636
C9	H21	1.092672
C9	H20	1.091483
C9	C13	1.522772
C10	H22	1.090822
C10	H23	1.089254
C10	H24	1.089063
C11	H27	1.089439
C11	H25	1.091052
C11	H26	1.090178
C12	H30	1.091110
C12	H28	1.089577
C12	H29	1.089800
C13	H31	1.089963
C13	H32	1.091090
C13	H33	1.089440
C14	C15	1.506290
C14	H34	1.092678
C14	H35	1.092406
C15	H36	1.089989
C15	H38	1.089722
C15	H37	1.089913

Solvation input


CPCM Dielectric	-0.02671166Eh
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	-1683.31378918	Eh
Nuclear Repulsion	1566.98028248	Eh
Electronic Energy	-3250.29407166	Eh
One Electron Energy	-5432.25021932	Eh
Two Electron Energy	2181.95614766	Eh
Potential Energy	-3361.85503711	Eh
Kinetic Energy	1678.54124793	Eh
Virial Ratio	2.00284327
Dispersion correction	-0.017691273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.21761	2.79003	-0.42758
y	0.20190	0.84956	1.05146
z	7.22034	-8.08809	-0.86775
μ [Debye]			3.63164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31378918	Eh
Final Single Point Energy	-1683.33148045
CPCM Dielectric	-0.02671166	Eh
Nuclear Repulsion	1566.98028248	Eh
Dispersion correction	-0.017691273	Eh

Report data

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