Propetamphos_CONF29_octanol

Title:	Propetamphos_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394812
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_CONF29_octanol
S	-2.757841	-0.897479	2.131714
P	-2.389147	-0.168737	0.388459
O	-0.831334	0.209636	0.069897
O	3.651077	0.639957	-0.342015
O	-2.648416	-1.121863	-0.876443
O	3.142892	-1.509398	0.014496
N	-3.189438	1.221693	0.078148
C	5.063158	0.354650	-0.433025
C	-3.073586	2.008597	-1.144884
C	0.305412	-0.540821	0.087445
C	5.673295	0.293887	0.953883
C	5.662493	1.456552	-1.280917
C	-2.148775	3.202952	-1.006256
C	1.432247	0.174464	-0.070556
C	2.795012	-0.355501	-0.117266
C	0.169640	-2.010578	0.248904
C	-3.899914	-1.800948	-0.996683
H	5.200553	-0.603787	-0.939126
H	-4.074968	2.341522	-1.423870
H	-2.735442	1.356618	-1.950188
H	-3.534241	1.717350	0.888877
H	5.237568	-0.499734	1.560707
H	5.548357	1.240952	1.481843
H	6.742724	0.094409	0.874799
H	5.214870	1.485319	-2.275166
H	6.731243	1.280934	-1.406226
H	5.537276	2.436593	-0.816895
H	-1.125170	2.897667	-0.789455
H	-2.138108	3.779668	-1.932115
H	-2.480497	3.868081	-0.207114
H	1.336515	1.247228	-0.186657
H	-0.403932	-2.250589	1.145427
H	1.138118	-2.489032	0.324370
H	-0.358013	-2.442218	-0.603039
H	-4.721157	-1.097169	-1.138349
H	-3.826651	-2.443145	-1.870757
H	-4.100997	-2.415719	-0.118435

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	1.925081
P2	N7	1.634030
P2	O3	1.634451
P2	O5	1.604882
O3	C10	1.362235
O4	C8	1.443487
O4	C15	1.332027
O5	C17	1.428937
O6	C15	1.212378
N7	H21	1.010864
N7	C9	1.458920
C8	C11	1.516401
C8	C12	1.514038
C8	H18	1.092528
C9	C13	1.516897
C9	H20	1.089923
C9	H19	1.091530
C10	C16	1.484819
C10	C14	1.344007
C11	H23	1.091459
C11	H22	1.089921
C11	H24	1.090745
C12	H26	1.090308
C12	H27	1.091548
C12	H25	1.090745
C13	H30	1.091359
C13	H28	1.089940
C13	H29	1.090839
C14	C15	1.462933
C14	H31	1.083267
C16	H34	1.091118
C16	H33	1.082849
C16	H32	1.091029
C17	H37	1.090732
C17	H36	1.087102
C17	H35	1.090786

Solvation input


CPCM Dielectric	-0.02384767Eh
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	-1488.53075026	Eh
Nuclear Repulsion	1574.27265799	Eh
Electronic Energy	-3062.80340824	Eh
One Electron Energy	-5173.96476020	Eh
Two Electron Energy	2111.16135196	Eh
Potential Energy	-2972.27074550	Eh
Kinetic Energy	1483.73999524	Eh
Virial Ratio	2.00322884
Dispersion correction	-0.016208532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.42105	-15.43778	-1.01673
y	9.22604	-7.77365	1.45239
z	-9.78128	8.06530	-1.71598
μ [Debye]			6.27147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53075026	Eh
Final Single Point Energy	-1488.54695879
CPCM Dielectric	-0.02384767	Eh
Nuclear Repulsion	1574.27265799	Eh
Dispersion correction	-0.016208532	Eh

Report data

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