Cadusafos_CONF878_water

Title:	Cadusafos_CONF878_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386876
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_CONF878_water
S	0.938520	0.237441	-1.121523
S	-2.268176	-0.623661	-0.604277
P	-0.700199	0.515144	0.142188
O	-1.319246	1.926776	-0.285692
O	-0.353241	0.333944	1.579840
C	2.325910	-0.099125	0.050563
C	-2.058922	-2.276558	0.203428
C	2.991202	1.208771	0.459661
C	-0.682979	-2.900439	0.010983
C	3.257404	-1.071557	-0.654092
C	-2.504573	-2.248487	1.653547
C	4.085127	1.017361	1.501233
C	-0.321130	-3.199392	-1.432019
C	-0.592627	3.166612	-0.155459
C	-0.587947	3.684019	1.262505
H	1.893832	-0.588606	0.924304
H	-2.782756	-2.862116	-0.370808
H	2.231648	1.883955	0.861359
H	3.401708	1.695924	-0.428994
H	0.084423	-2.282120	0.484186
H	-0.689922	-3.836161	0.577607
H	4.082788	-1.341419	0.004881
H	3.684464	-0.641185	-1.561180
H	2.739424	-1.992362	-0.922071
H	-1.814521	-1.689471	2.282210
H	-2.547241	-3.271008	2.032890
H	-3.496938	-1.812978	1.760590
H	4.914363	0.417417	1.126042
H	3.698560	0.529606	2.397683
H	4.494264	1.982205	1.801904
H	0.657078	-3.677813	-1.490497
H	-0.280457	-2.295816	-2.038703
H	-1.047344	-3.877412	-1.883603
H	-1.106951	3.860757	-0.817600
H	0.424529	3.040820	-0.535078
H	0.025756	3.074549	1.924242
H	-0.177192	4.693611	1.266464
H	-1.597461	3.734804	1.670421

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	1.847137
S1	P3	2.087938
S2	P3	2.076689
S2	C7	1.851552
P3	O5	1.489985
P3	O4	1.599689
O4	C14	1.442958
C6	C10	1.519817
C6	H16	1.090737
C6	C8	1.523341
C7	C9	1.522984
C7	C11	1.517313
C7	H17	1.093874
C8	C12	1.522558
C8	H19	1.093408
C8	H18	1.092775
C9	H21	1.093932
C9	C13	1.517420
C9	H20	1.093227
C10	H22	1.090105
C10	H24	1.089953
C10	H23	1.091059
C11	H27	1.088997
C11	H26	1.091454
C11	H25	1.088066
C12	H28	1.090107
C12	H29	1.091312
C12	H30	1.090284
C13	H32	1.089114
C13	H33	1.091341
C13	H31	1.090503
C14	H34	1.088484
C14	C15	1.509422
C14	H35	1.092950
C15	H37	1.089959
C15	H38	1.089997
C15	H36	1.089028

Solvation input


CPCM Dielectric	-0.02390065Eh
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	-1683.31271373	Eh
Nuclear Repulsion	1595.07701886	Eh
Electronic Energy	-3278.38973258	Eh
One Electron Energy	-5488.26782028	Eh
Two Electron Energy	2209.87808770	Eh
Potential Energy	-3361.85598125	Eh
Kinetic Energy	1678.54326752	Eh
Virial Ratio	2.00284142
Dispersion correction	-0.019453018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.63362	-15.52783	1.10579
y	-5.48242	5.21361	-0.26882
z	7.39698	-7.78292	-0.38594
μ [Debye]			3.05438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31271373	Eh
Final Single Point Energy	-1683.33216674
CPCM Dielectric	-0.02390065	Eh
Nuclear Repulsion	1595.07701886	Eh
Dispersion correction	-0.019453018	Eh

Report data

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