iprobenfos_CONF202_octanol

Title:	iprobenfos_CONF202_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398117
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_CONF202_octanol
S	-0.021084	-0.868762	1.764097
P	1.286371	-0.768260	0.149625
O	1.028873	0.574332	-0.662035
O	0.733772	-1.787723	-0.944005
O	2.657117	-0.983315	0.669360
C	1.815929	1.776937	-0.433138
C	0.922941	-3.218753	-0.768385
C	-1.682754	-0.714331	0.996183
C	1.497318	2.712082	-1.577367
C	1.510962	2.392990	0.916169
C	-0.369454	-3.897773	-1.159510
C	2.100942	-3.653849	-1.612441
C	-2.027882	0.665794	0.531456
C	-2.162782	0.935718	-0.825971
C	-2.229801	1.696777	1.446760
C	-2.489835	2.212171	-1.264477
C	-2.552653	2.972653	1.011467
C	-2.680989	3.235114	-0.347435
H	2.872343	1.500309	-0.477672
H	1.132066	-3.430377	0.285265
H	-2.354211	-1.036574	1.793894
H	-1.770509	-1.442770	0.191790
H	0.451775	3.024352	-1.559189
H	2.115696	3.606297	-1.495884
H	1.706631	2.251591	-2.543277
H	2.079820	3.317578	1.021849
H	1.797377	1.743693	1.743901
H	0.452242	2.636114	1.015420
H	-0.261076	-4.977539	-1.056098
H	-1.196666	-3.586998	-0.520572
H	-0.633371	-3.684994	-2.197015
H	2.261526	-4.726374	-1.498842
H	3.017719	-3.148172	-1.308376
H	1.925612	-3.450373	-2.669843
H	-2.008322	0.142593	-1.547737
H	-2.128028	1.502549	2.508304
H	-2.588632	2.407333	-2.324775
H	-2.703114	3.765230	1.733349
H	-2.929963	4.232043	-0.687711

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	C8	1.837032
S1	P2	2.079918
P2	O3	1.589859
P2	O4	1.593956
P2	O5	1.481660
O3	C6	1.455373
O4	C7	1.454123
C6	C10	1.514317
C6	C9	1.511711
C6	H19	1.092940
C7	H20	1.094850
C7	C12	1.513085
C7	C11	1.511401
C8	C13	1.496606
C8	H21	1.091347
C8	H22	1.088748
C9	H23	1.091331
C9	H24	1.090253
C9	H25	1.090342
C10	H27	1.090303
C10	H28	1.090802
C10	H26	1.090702
C11	H30	1.090460
C11	H29	1.090108
C11	H31	1.091487
C12	H32	1.090414
C12	H34	1.090982
C12	H33	1.090250
C13	C15	1.393370
C13	C14	1.390563
C14	C16	1.388734
C14	H35	1.083444
C15	H36	1.083955
C15	C17	1.386208
C16	C18	1.387054
C16	H37	1.082627
C17	C18	1.389953
C17	H38	1.082557
C18	H39	1.082425

Solvation input


CPCM Dielectric	-0.02622719Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1473.49070376	Eh
Nuclear Repulsion	1774.70098872	Eh
Electronic Energy	-3248.19169248	Eh
One Electron Energy	-5551.35625601	Eh
Two Electron Energy	2303.16456352	Eh
Potential Energy	-2942.10249289	Eh
Kinetic Energy	1468.61178913	Eh
Virial Ratio	2.00332213
Dispersion correction	-0.022008113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63004	-0.92804	-1.55808
y	1.32899	-1.14248	0.18651
z	-9.16358	8.51145	-0.65212
μ [Debye]			4.31931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.49070376	Eh
Final Single Point Energy	-1473.51271188
CPCM Dielectric	-0.02622719	Eh
Nuclear Repulsion	1774.70098872	Eh
Dispersion correction	-0.022008113	Eh

Report data

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