iprobenfos_CONF11_water

Title:	iprobenfos_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398093
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
iprobenfos_CONF11_water
S	0.404291	1.267686	-1.146807
P	1.017767	0.171230	0.511231
O	2.464705	-0.321167	0.067243
O	0.170338	-1.170314	0.573291
O	0.936375	0.907408	1.796229
C	3.695434	0.358917	0.448425
C	-0.340549	-1.947398	-0.539688
C	-1.065383	2.126608	-0.453011
C	4.756543	-0.710457	0.565331
C	4.039525	1.418203	-0.575298
C	0.776429	-2.632162	-1.297851
C	-1.323847	-2.929597	0.055724
C	-2.190896	1.211749	-0.082836
C	-2.475063	0.949264	1.253850
C	-2.971988	0.612556	-1.069930
C	-3.523390	0.106057	1.600491
C	-4.016584	-0.231151	-0.725537
C	-4.295601	-0.486822	0.612395
H	3.543539	0.824479	1.424724
H	-0.870882	-1.265818	-1.209368
H	-1.357829	2.805561	-1.254830
H	-0.743558	2.735456	0.389837
H	4.929492	-1.206053	-0.391277
H	5.695143	-0.256115	0.882033
H	4.484499	-1.463804	1.304795
H	3.287938	2.206674	-0.614655
H	4.143169	0.986299	-1.571718
H	4.989139	1.882745	-0.309618
H	1.390986	-3.243906	-0.636181
H	0.342085	-3.286623	-2.053792
H	1.421489	-1.924903	-1.819000
H	-2.106705	-2.420301	0.618102
H	-0.825359	-3.640572	0.716873
H	-1.802287	-3.493817	-0.744239
H	-1.879086	1.412141	2.030494
H	-2.759659	0.808235	-2.114540
H	-3.734646	-0.086516	2.644321
H	-4.617490	-0.687229	-1.501527
H	-5.112362	-1.143981	0.881206

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	P2	2.080303
S1	C8	1.838217
P2	O5	1.483173
P2	O3	1.591606
P2	O4	1.587995
O3	C6	1.456883
O4	C7	1.450375
C6	H19	1.092236
C6	C10	1.512777
C6	C9	1.511020
C7	C11	1.513721
C7	C12	1.511987
C7	H20	1.092829
C8	C13	1.496922
C8	H21	1.090603
C8	H22	1.088421
C9	H24	1.089815
C9	H23	1.091158
C9	H25	1.090113
C10	H28	1.090024
C10	H27	1.090934
C10	H26	1.090008
C11	H29	1.090742
C11	H30	1.090147
C11	H31	1.089915
C12	H32	1.090192
C12	H33	1.091372
C12	H34	1.089582
C13	C14	1.391538
C13	C15	1.394092
C14	H35	1.082876
C14	C16	1.389297
C15	H36	1.083782
C15	C17	1.386228
C16	H37	1.082264
C16	C18	1.387137
C17	H38	1.082246
C17	C18	1.390424
C18	H39	1.082227

Solvation input


CPCM Dielectric	-0.03119866Eh
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	-1473.47947820	Eh
Nuclear Repulsion	1772.73729328	Eh
Electronic Energy	-3246.21677147	Eh
One Electron Energy	-5547.95945346	Eh
Two Electron Energy	2301.74268199	Eh
Potential Energy	-2942.10961541	Eh
Kinetic Energy	1468.63013721	Eh
Virial Ratio	2.00330195
Dispersion correction	-0.021549945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.84700	-6.93244	-0.08545
y	-10.02190	9.54485	-0.47705
z	-4.30668	2.54877	-1.75791
μ [Debye]			4.63494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.4794782	Eh
Final Single Point Energy	-1473.50102814
CPCM Dielectric	-0.03119866	Eh
Nuclear Repulsion	1772.73729328	Eh
Dispersion correction	-0.021549945	Eh

Report data

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