iprobenfos_CONF240_water

Title:	iprobenfos_CONF240_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398079
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_CONF240_water
S	0.220123	1.097794	2.112521
P	1.307587	-0.080425	0.802525
O	1.739283	0.962863	-0.315797
O	0.325810	-1.053123	0.008610
O	2.382154	-0.769084	1.562226
C	2.106946	0.605449	-1.681003
C	0.105519	-2.440582	0.380404
C	-0.853178	2.107482	1.011721
C	2.405080	1.908729	-2.384492
C	3.282093	-0.349416	-1.700579
C	-0.683587	-2.539568	1.668119
C	-0.611046	-3.075589	-0.788988
C	-1.752721	1.309504	0.121172
C	-1.575206	1.334978	-1.258069
C	-2.769806	0.523086	0.657413
C	-2.391100	0.577241	-2.088832
C	-3.586161	-0.231661	-0.169669
C	-3.396681	-0.209499	-1.547160
H	1.238376	0.135157	-2.147679
H	1.081014	-2.915190	0.509244
H	-0.222564	2.786353	0.440712
H	-1.428431	2.709848	1.717055
H	2.620232	1.710272	-3.434123
H	1.553817	2.589144	-2.343221
H	3.272739	2.407543	-1.950831
H	3.579167	-0.527413	-2.734335
H	3.039609	-1.319605	-1.265445
H	4.140068	0.066474	-1.171286
H	-0.873426	-3.589709	1.890900
H	-0.142486	-2.121208	2.517061
H	-1.646358	-2.034353	1.584537
H	-1.583069	-2.609090	-0.959244
H	-0.776461	-4.132789	-0.582700
H	-0.024112	-3.002120	-1.704716
H	-0.792131	1.948240	-1.688226
H	-2.917053	0.493074	1.730509
H	-2.238887	0.603285	-3.159990
H	-4.371790	-0.839658	0.259689
H	-4.031228	-0.802997	-2.192138

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	2.070475
S1	C8	1.839349
P2	O3	1.589168
P2	O4	1.593841
P2	O5	1.485292
O3	C6	1.458324
O4	C7	1.453204
C6	C9	1.510735
C6	H19	1.092417
C6	C10	1.514305
C7	H20	1.092448
C7	C11	1.513505
C7	C12	1.511349
C8	H21	1.088389
C8	C13	1.496337
C8	H22	1.091447
C9	H25	1.090738
C9	H23	1.089679
C9	H24	1.090558
C10	H26	1.090224
C10	H27	1.090599
C10	H28	1.090521
C11	H29	1.090168
C11	H31	1.090484
C11	H30	1.090192
C12	H33	1.089765
C12	H32	1.091530
C12	H34	1.090159
C13	C15	1.393007
C13	C14	1.390851
C14	H35	1.083666
C14	C16	1.389250
C15	H36	1.083567
C15	C17	1.385692
C16	C18	1.386925
C16	H37	1.082232
C17	C18	1.390638
C17	H38	1.082230
C18	H39	1.082075

Solvation input


CPCM Dielectric	-0.03511230Eh
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	-1473.47992801	Eh
Nuclear Repulsion	1808.43598728	Eh
Electronic Energy	-3281.91591530	Eh
One Electron Energy	-5618.91176133	Eh
Two Electron Energy	2336.99584604	Eh
Potential Energy	-2942.10002638	Eh
Kinetic Energy	1468.62009837	Eh
Virial Ratio	2.00330911
Dispersion correction	-0.023641987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.69341	0.01469	-1.67872
y	-8.20079	8.19103	-0.00976
z	-14.82442	12.66688	-2.15754
μ [Debye]			6.94854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.47992801	Eh
Final Single Point Energy	-1473.50357
CPCM Dielectric	-0.0351123	Eh
Nuclear Repulsion	1808.43598728	Eh
Dispersion correction	-0.023641987	Eh

Report data

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