Cadusafos_CONF549_water

Title:	Cadusafos_CONF549_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386910
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_CONF549_water
S	1.683805	1.358052	-0.800550
S	-0.262220	-1.321868	-0.838015
P	-0.112210	0.601480	-0.082139
O	-1.145144	1.419769	-0.993850
O	-0.332963	0.686047	1.388408
C	2.949461	0.897530	0.469076
C	-1.399042	-2.121216	0.382595
C	3.016105	-0.596560	0.753748
C	-2.834949	-1.637456	0.222873
C	2.819992	1.742573	1.722536
C	-1.239770	-3.617486	0.163690
C	3.424346	-1.443099	-0.438599
C	-3.740595	-2.149651	1.335708
C	-1.497807	2.784531	-0.671972
C	-2.711829	2.842573	0.222893
H	3.864080	1.190201	-0.054944
H	-1.023202	-1.858994	1.372749
H	2.067000	-0.944763	1.168850
H	3.752044	-0.725072	1.552685
H	-2.864928	-0.546020	0.226901
H	-3.215419	-1.954347	-0.751821
H	2.783053	2.805654	1.489018
H	3.690344	1.570040	2.357921
H	1.932900	1.487042	2.298273
H	-1.838448	-4.165390	0.890943
H	-0.204874	-3.934797	0.288838
H	-1.573523	-3.914339	-0.831812
H	4.408852	-1.149419	-0.806744
H	2.718892	-1.354182	-1.264281
H	3.474916	-2.496575	-0.162996
H	-3.824089	-3.236429	1.337136
H	-4.747419	-1.747022	1.224333
H	-3.369496	-1.842444	2.315174
H	-1.697530	3.261680	-1.630066
H	-0.648922	3.303028	-0.219385
H	-3.004869	3.883948	0.357998
H	-3.556729	2.313863	-0.218421
H	-2.511963	2.421802	1.207409

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	2.077062
S1	C6	1.850923
S2	P3	2.071984
S2	C7	1.849651
P3	O5	1.489427
P3	O4	1.602425
O4	C14	1.445874
C6	H16	1.093975
C6	C10	1.517242
C6	C8	1.522427
C7	C11	1.520563
C7	H17	1.091064
C7	C9	1.523602
C8	H19	1.093811
C8	H18	1.092866
C8	C12	1.518216
C9	H20	1.091855
C9	H21	1.093255
C9	C13	1.523463
C10	H22	1.089053
C10	H23	1.091327
C10	H24	1.087980
C11	H25	1.089730
C11	H27	1.091117
C11	H26	1.089660
C12	H30	1.090104
C12	H28	1.091344
C12	H29	1.089643
C13	H32	1.090050
C13	H33	1.091533
C13	H31	1.089982
C14	H35	1.092831
C14	H34	1.088809
C14	C15	1.509305
C15	H38	1.089159
C15	H36	1.090224
C15	H37	1.090022

Solvation input


CPCM Dielectric	-0.02296565Eh
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	-1683.31466088	Eh
Nuclear Repulsion	1587.06943175	Eh
Electronic Energy	-3270.38409262	Eh
One Electron Energy	-5472.57256212	Eh
Two Electron Energy	2202.18846950	Eh
Potential Energy	-3361.86074176	Eh
Kinetic Energy	1678.54608088	Eh
Virial Ratio	2.00284090
Dispersion correction	-0.018493035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.89952	5.06792	0.16840
y	-8.13952	8.03760	-0.10192
z	10.49380	-10.45408	0.03972
μ [Debye]			0.51040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31466088	Eh
Final Single Point Energy	-1683.33315391
CPCM Dielectric	-0.02296565	Eh
Nuclear Repulsion	1587.06943175	Eh
Dispersion correction	-0.018493035	Eh

Report data

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