iprobenfos_CONF322_octanol

Title:	iprobenfos_CONF322_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398101
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_CONF322_octanol
S	-0.987875	-0.148747	-1.767683
P	0.295541	-1.072973	-0.410881
O	1.370660	0.001020	0.078064
O	1.137958	-1.904639	-1.469127
O	-0.393222	-1.800363	0.683881
C	1.295425	0.671613	1.363144
C	2.316506	-2.675830	-1.091339
C	-2.482436	0.102930	-0.736023
C	2.259884	0.000975	2.314938
C	1.610048	2.131542	1.126098
C	1.926720	-4.134048	-1.007959
C	3.376545	-2.398932	-2.132260
C	-2.346289	1.191691	0.282462
C	-2.366426	0.893676	1.640945
C	-2.202528	2.520802	-0.113618
C	-2.238396	1.902700	2.587993
C	-2.077588	3.528080	0.829308
C	-2.090952	3.221217	2.185429
H	0.280142	0.586998	1.755902
H	2.676528	-2.338906	-0.114708
H	-2.763541	-0.845711	-0.282374
H	-3.251444	0.349220	-1.470451
H	3.285351	0.052853	1.943965
H	2.229587	0.498000	3.285352
H	1.999616	-1.046423	2.473088
H	0.917294	2.576825	0.411376
H	2.627258	2.267218	0.753242
H	1.520501	2.682863	2.062566
H	1.559389	-4.502100	-1.967454
H	2.794842	-4.732383	-0.728800
H	1.155254	-4.297245	-0.254825
H	4.282753	-2.956378	-1.893162
H	3.636227	-1.340361	-2.165150
H	3.047144	-2.706612	-3.126420
H	-2.481004	-0.133768	1.963953
H	-2.188047	2.770447	-1.168380
H	-2.252475	1.653473	3.641403
H	-1.968036	4.555570	0.506307
H	-1.987922	4.007980	2.921768

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	2.083809
S1	C8	1.833406
P2	O4	1.587835
P2	O5	1.483912
P2	O3	1.596374
O3	C6	1.451477
O4	C7	1.458230
C6	C10	1.512141
C6	C9	1.511902
C6	H19	1.091887
C7	H20	1.094048
C7	C11	1.511716
C7	C12	1.511248
C8	C13	1.497080
C8	H21	1.088456
C8	H22	1.091520
C9	H23	1.091739
C9	H24	1.090713
C9	H25	1.090777
C10	H27	1.091854
C10	H28	1.090388
C10	H26	1.090419
C11	H31	1.090415
C11	H30	1.090674
C11	H29	1.091341
C12	H33	1.090454
C12	H32	1.090471
C12	H34	1.091570
C13	C15	1.394304
C13	C14	1.390933
C14	H35	1.083099
C14	C16	1.389756
C15	C17	1.385398
C15	H36	1.084000
C16	C18	1.386465
C16	H37	1.082583
C17	C18	1.390470
C17	H38	1.082620
C18	H39	1.082500

Solvation input


CPCM Dielectric	-0.02359895Eh
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	-1473.49050576	Eh
Nuclear Repulsion	1754.18720979	Eh
Electronic Energy	-3227.67771555	Eh
One Electron Energy	-5510.58984883	Eh
Two Electron Energy	2282.91213328	Eh
Potential Energy	-2942.10101375	Eh
Kinetic Energy	1468.61050799	Eh
Virial Ratio	2.00332287
Dispersion correction	-0.021219389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.61371	-13.83196	0.78175
y	-0.72530	1.51600	0.79069
z	7.44921	-6.99719	0.45201
μ [Debye]			3.05085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.49050576	Eh
Final Single Point Energy	-1473.51172515
CPCM Dielectric	-0.02359895	Eh
Nuclear Repulsion	1754.18720979	Eh
Dispersion correction	-0.021219389	Eh

Report data

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