Propetamphos_CONF227_octanol

Title:	Propetamphos_CONF227_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394840
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_CONF227_octanol
S	-2.507783	-2.017182	-0.923231
P	-2.110557	-0.270802	-0.218623
O	-1.003702	-0.214303	0.976306
O	3.374357	0.480557	-0.200452
O	-1.416263	0.762271	-1.231464
O	3.133134	-1.509709	0.792732
N	-3.399849	0.516378	0.413684
C	4.803437	0.317344	-0.333529
C	-3.320774	1.811636	1.084915
C	0.244857	-0.791401	0.945900
C	5.492331	0.740463	0.948886
C	5.216268	1.162370	-1.519608
C	-4.579427	2.621269	0.851671
C	1.246126	-0.071488	0.425473
C	2.656744	-0.475320	0.381672
C	0.266051	-2.128078	1.588461
C	-1.992983	0.989824	-2.517062
H	5.024368	-0.731614	-0.543701
H	-2.459470	2.355000	0.696526
H	-3.152834	1.676835	2.156651
H	-4.162954	-0.077501	0.709667
H	6.572011	0.634557	0.836454
H	5.191503	0.128672	1.799387
H	5.282174	1.785489	1.183600
H	5.008530	2.220944	-1.353655
H	4.705949	0.848065	-2.430843
H	6.288073	1.055347	-1.688752
H	-4.510469	3.578503	1.369610
H	-4.731376	2.820249	-0.209471
H	-5.462439	2.103870	1.231242
H	1.021639	0.907420	0.022292
H	-0.154939	-2.058182	2.593910
H	1.262235	-2.547315	1.654756
H	-0.369746	-2.815250	1.025095
H	-2.988777	1.425044	-2.432758
H	-1.341565	1.689233	-3.033646
H	-2.052424	0.065414	-3.092422

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	1.924605
P2	O3	1.629778
P2	N7	1.637601
P2	O5	1.604721
O3	C10	1.375815
O4	C8	1.444513
O4	C15	1.329488
O5	C17	1.427287
O6	C15	1.210735
N7	H21	1.011250
N7	C9	1.460992
C8	H18	1.092381
C8	C12	1.513698
C8	C11	1.515979
C9	H20	1.093157
C9	H19	1.089924
C9	C13	1.514634
C10	C16	1.483253
C10	C14	1.338529
C11	H22	1.090672
C11	H24	1.091483
C11	H23	1.090017
C12	H27	1.090335
C12	H25	1.091455
C12	H26	1.090671
C13	H29	1.090277
C13	H28	1.090556
C13	H30	1.091552
C14	C15	1.467938
C14	H31	1.082225
C16	H32	1.092266
C16	H33	1.082838
C16	H34	1.092623
C17	H35	1.090013
C17	H37	1.090461
C17	H36	1.086452

Solvation input


CPCM Dielectric	-0.02400075Eh
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	-1488.53149221	Eh
Nuclear Repulsion	1581.74867404	Eh
Electronic Energy	-3070.28016626	Eh
One Electron Energy	-5189.10102638	Eh
Two Electron Energy	2118.82086013	Eh
Potential Energy	-2972.27825692	Eh
Kinetic Energy	1483.74676470	Eh
Virial Ratio	2.00322476
Dispersion correction	-0.015923603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.31666	-11.01369	-0.69703
y	14.94977	-12.53212	2.41765
z	0.84440	-0.73653	0.10786
μ [Debye]			6.40134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53149221	Eh
Final Single Point Energy	-1488.54741582
CPCM Dielectric	-0.02400075	Eh
Nuclear Repulsion	1581.74867404	Eh
Dispersion correction	-0.015923603	Eh

Report data

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