iprobenfos_CONF328_water

Title:	iprobenfos_CONF328_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398070
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_CONF328_water
S	0.402281	1.241768	-1.195104
P	1.159808	-0.083691	0.222059
O	2.703891	-0.174757	-0.144123
O	0.771745	-1.556901	-0.230247
O	0.811953	0.316342	1.608478
C	3.615683	0.876823	0.285280
C	-0.592774	-2.056761	-0.177222
C	-0.921215	2.113880	-0.263263
C	4.343682	0.411158	1.526538
C	4.540102	1.164395	-0.873630
C	-0.728510	-3.060404	-1.298491
C	-0.867088	-2.658448	1.184144
C	-2.130907	1.270272	-0.009370
C	-2.951788	0.878246	-1.066130
C	-2.442399	0.844536	1.278234
C	-4.051770	0.066259	-0.840839
C	-3.544873	0.029801	1.505417
C	-4.348459	-0.366528	0.446913
H	3.041624	1.779727	0.515902
H	-1.282238	-1.227069	-0.359172
H	-1.159813	2.959036	-0.910729
H	-0.500390	2.515660	0.655917
H	4.928621	-0.487999	1.327288
H	5.027805	1.189982	1.863251
H	3.651352	0.202451	2.342066
H	5.123124	0.282605	-1.143596
H	5.236694	1.954773	-0.595133
H	3.987088	1.500206	-1.750915
H	-0.045952	-3.901066	-1.164301
H	-1.745071	-3.452635	-1.312219
H	-0.533874	-2.603324	-2.268636
H	-1.879945	-3.060803	1.204378
H	-0.790997	-1.919183	1.980574
H	-0.176236	-3.475131	1.399432
H	-2.722888	1.204255	-2.073926
H	-1.821285	1.148716	2.110803
H	-4.679793	-0.230826	-1.670619
H	-3.771660	-0.296491	2.512114
H	-5.204557	-1.004798	0.622266

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	2.083036
S1	C8	1.838627
P2	O5	1.484314
P2	O3	1.589520
P2	O4	1.589189
O3	C6	1.456562
O4	C7	1.454161
C6	C9	1.512464
C6	H19	1.094516
C6	C10	1.510073
C7	H20	1.094009
C7	C11	1.510949
C7	C12	1.513470
C8	C13	1.496493
C8	H21	1.091068
C8	H22	1.087848
C9	H24	1.089939
C9	H25	1.089938
C9	H23	1.091026
C10	H27	1.089724
C10	H28	1.090056
C10	H26	1.091032
C11	H30	1.089693
C11	H31	1.089948
C11	H29	1.091148
C12	H33	1.089313
C12	H32	1.090036
C12	H34	1.091145
C13	C15	1.391475
C13	C14	1.394371
C14	H35	1.083665
C14	C16	1.385655
C15	C17	1.389552
C15	H36	1.082349
C16	H37	1.082223
C16	C18	1.390552
C17	H38	1.082284
C17	C18	1.386816
C18	H39	1.082147

Solvation input


CPCM Dielectric	-0.02816362Eh
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	-1473.48110895	Eh
Nuclear Repulsion	1760.08541417	Eh
Electronic Energy	-3233.56652312	Eh
One Electron Energy	-5522.59698789	Eh
Two Electron Energy	2289.03046477	Eh
Potential Energy	-2942.11455798	Eh
Kinetic Energy	1468.63344903	Eh
Virial Ratio	2.00330080
Dispersion correction	-0.021162638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.33829	-3.94882	-0.61053
y	-6.59041	6.97698	0.38658
z	2.15219	-2.88719	-0.73500
μ [Debye]			2.61991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.48110895	Eh
Final Single Point Energy	-1473.50227159
CPCM Dielectric	-0.02816362	Eh
Nuclear Repulsion	1760.08541417	Eh
Dispersion correction	-0.021162638	Eh

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