Propetamphos_CONF33_octanol

Title:	Propetamphos_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394792
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF33_octanol
S	-2.493610	-0.932836	2.093433
P	-2.360998	-0.180258	0.327386
O	-0.846870	-0.166983	-0.309014
O	3.659916	-0.515872	-0.623470
O	-3.057207	-1.003187	-0.856434
O	3.127358	1.017372	0.915203
N	-2.933979	1.338504	0.172783
C	5.073248	-0.273322	-0.454948
C	-2.954557	2.118797	-1.059240
C	0.296853	0.336506	0.231867
C	5.731797	-0.675469	-1.757263
C	5.600833	-1.062273	0.728160
C	-4.296013	2.090916	-1.768632
C	1.425111	-0.218213	-0.240628
C	2.790009	0.181762	0.104857
C	0.158603	1.449101	1.207250
C	-2.769606	-2.387602	-1.065617
H	5.232620	0.794328	-0.287295
H	-2.169835	1.751117	-1.720814
H	-2.682736	3.145715	-0.809531
H	-3.511878	1.672617	0.931110
H	5.337920	-0.104164	-2.598825
H	5.597182	-1.738072	-1.966683
H	6.802557	-0.480073	-1.699208
H	5.445843	-2.133480	0.588408
H	5.128621	-0.764692	1.664410
H	6.672767	-0.890864	0.833759
H	-5.090090	2.478308	-1.128656
H	-4.259633	2.711839	-2.664552
H	-4.566553	1.079712	-2.072071
H	1.330924	-1.019722	-0.963564
H	1.124336	1.798373	1.549893
H	-0.415575	1.128893	2.078943
H	-0.374830	2.286733	0.755201
H	-2.858865	-2.954908	-0.138336
H	-3.502784	-2.758163	-1.778123
H	-1.769691	-2.526383	-1.477879

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	1.924287
P2	O5	1.601046
P2	O3	1.642487
P2	N7	1.630597
O3	C10	1.361674
O4	C8	1.443862
O4	C15	1.331875
O5	C17	1.429362
O6	C15	1.211903
N7	C9	1.458479
N7	H21	1.010276
C8	H18	1.092421
C8	C12	1.516751
C8	C11	1.513748
C9	H20	1.091239
C9	H19	1.090256
C9	C13	1.517735
C10	C16	1.486053
C10	C14	1.343105
C11	H24	1.089989
C11	H23	1.091377
C11	H22	1.090759
C12	H27	1.090676
C12	H26	1.090001
C12	H25	1.091346
C13	H29	1.090661
C13	H28	1.090963
C13	H30	1.089863
C14	C15	1.463655
C14	H31	1.083478
C16	H34	1.091112
C16	H32	1.082606
C16	H33	1.091816
C17	H37	1.090436
C17	H36	1.087442
C17	H35	1.090712

Solvation input


CPCM Dielectric	-0.02436953Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.53112841	Eh
Nuclear Repulsion	1575.20357777	Eh
Electronic Energy	-3063.73470618	Eh
One Electron Energy	-5175.74573478	Eh
Two Electron Energy	2112.01102860	Eh
Potential Energy	-2972.27675576	Eh
Kinetic Energy	1483.74562735	Eh
Virial Ratio	2.00322528
Dispersion correction	-0.016304432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.20385	-13.67946	-0.47561
y	3.77837	-3.15768	0.62069
z	-10.96215	9.07255	-1.88959
μ [Debye]			5.19797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53112841	Eh
Final Single Point Energy	-1488.54743285
CPCM Dielectric	-0.02436953	Eh
Nuclear Repulsion	1575.20357777	Eh
Dispersion correction	-0.016304432	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License