Cadusafos_CONF429_water

Title:	Cadusafos_CONF429_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386919
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_CONF429_water
S	1.121799	0.029535	-0.793560
S	-2.036387	-0.473742	-0.234476
P	-0.332597	0.284131	0.670294
O	-0.673123	1.840363	0.802101
O	0.046704	-0.268736	1.997936
C	2.679491	0.122484	0.202031
C	-1.596004	-2.270047	-0.369833
C	2.915846	1.502402	0.803203
C	-2.023028	-3.009396	0.891358
C	3.791517	-0.333282	-0.728908
C	-2.249078	-2.787028	-1.639598
C	3.074708	2.631670	-0.200216
C	-1.563679	-4.461118	0.899419
C	-0.991587	2.689238	-0.318435
C	-0.572398	4.097810	0.010516
H	2.569802	-0.605844	1.005607
H	-0.509904	-2.322243	-0.480109
H	3.822715	1.423845	1.410211
H	2.113661	1.739111	1.504769
H	-1.606146	-2.500855	1.761757
H	-3.110460	-2.958284	0.989226
H	4.741388	-0.294013	-0.193558
H	3.882793	0.298916	-1.611984
H	3.640142	-1.359816	-1.061273
H	-1.913440	-2.232263	-2.514740
H	-3.337007	-2.723593	-1.586636
H	-1.985173	-3.833382	-1.793544
H	3.944298	2.488506	-0.842091
H	3.208998	3.580432	0.319237
H	2.199217	2.730963	-0.843112
H	-2.032535	-5.048817	0.110246
H	-1.814976	-4.933817	1.848996
H	-0.482135	-4.533731	0.772377
H	-2.066391	2.632988	-0.499704
H	-0.477014	2.339066	-1.216216
H	0.502469	4.164814	0.178883
H	-0.821460	4.746604	-0.829028
H	-1.090169	4.477232	0.891382

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	2.079172
S1	C6	1.851012
S2	C7	1.854446
S2	P3	2.072651
P3	O5	1.487335
P3	O4	1.598496
O4	C14	1.441391
C6	H16	1.090059
C6	C10	1.520188
C6	C8	1.523629
C7	H17	1.092931
C7	C9	1.523020
C7	C11	1.518578
C8	H18	1.094094
C8	H19	1.091662
C8	C12	1.518991
C9	H20	1.090871
C9	H21	1.093023
C9	C13	1.522683
C10	H22	1.091053
C10	H23	1.089876
C10	H24	1.089565
C11	H26	1.091063
C11	H27	1.090047
C11	H25	1.089170
C12	H28	1.090269
C12	H30	1.090715
C12	H29	1.089961
C13	H33	1.091398
C13	H32	1.090088
C13	H31	1.089959
C14	C15	1.505989
C14	H34	1.091433
C14	H35	1.092436
C15	H38	1.089942
C15	H37	1.089862
C15	H36	1.090035

Solvation input


CPCM Dielectric	-0.02764899Eh
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	-1683.31682996	Eh
Nuclear Repulsion	1573.29245293	Eh
Electronic Energy	-3256.60928289	Eh
One Electron Energy	-5444.46294045	Eh
Two Electron Energy	2187.85365756	Eh
Potential Energy	-3361.86395996	Eh
Kinetic Energy	1678.54712999	Eh
Virial Ratio	2.00284156
Dispersion correction	-0.018036202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.00356	-8.44417	0.55939
y	-2.40154	2.54766	0.14612
z	-4.91227	2.97299	-1.93928
μ [Debye]			5.14365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31682996	Eh
Final Single Point Energy	-1683.33486617
CPCM Dielectric	-0.02764899	Eh
Nuclear Repulsion	1573.29245293	Eh
Dispersion correction	-0.018036202	Eh

Report data

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