Propetamphos_CONF175_octanol

Title:	Propetamphos_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394864
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_CONF175_octanol
S	-2.971304	-1.767038	1.604254
P	-2.398268	-0.650805	0.144562
O	-0.808493	-0.688353	-0.245867
O	3.580053	0.318525	-0.752814
O	-2.825622	-1.131184	-1.325987
O	3.028821	0.405667	1.413293
N	-2.849060	0.913511	0.294813
C	4.964337	0.627843	-0.476262
C	-2.553850	1.987509	-0.648077
C	0.271909	-0.271253	0.468927
C	5.517414	1.258673	-1.736074
C	5.710032	-0.633498	-0.085635
C	-1.499050	2.952224	-0.140775
C	1.396977	-0.148181	-0.256936
C	2.717669	0.217069	0.256550
C	0.087992	-0.032379	1.922523
C	-4.212627	-1.308823	-1.616131
H	5.010894	1.353332	0.339294
H	-3.482915	2.522783	-0.853862
H	-2.239848	1.547692	-1.595062
H	-3.237566	1.191937	1.184658
H	5.481446	0.569867	-2.582082
H	6.559856	1.536085	-1.577243
H	4.972846	2.165022	-2.004124
H	5.314243	-1.080973	0.826130
H	6.759287	-0.396713	0.095912
H	5.669550	-1.378733	-0.882211
H	-1.788626	3.387391	0.817178
H	-0.531714	2.464325	-0.014581
H	-1.368843	3.771440	-0.849563
H	1.334690	-0.348370	-1.319872
H	0.999377	0.328835	2.382172
H	-0.214558	-0.953253	2.423212
H	-0.696620	0.705585	2.100633
H	-4.659829	-2.062432	-0.965388
H	-4.766780	-0.372835	-1.516356
H	-4.276298	-1.649244	-2.648064

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	1.924850
P2	N7	1.634892
P2	O3	1.637446
P2	O5	1.604964
O3	C10	1.360945
O4	C8	1.445130
O4	C15	1.331471
O5	C17	1.428118
O6	C15	1.212617
N7	H21	1.010090
N7	C9	1.459336
C8	H18	1.092535
C8	C11	1.513594
C8	C12	1.516454
C9	C13	1.516784
C9	H20	1.090329
C9	H19	1.091800
C10	C16	1.484529
C10	C14	1.344545
C11	H23	1.090353
C11	H24	1.090813
C11	H22	1.091548
C12	H26	1.090854
C12	H27	1.091580
C12	H25	1.090045
C13	H28	1.091283
C13	H29	1.090738
C13	H30	1.091077
C14	H31	1.083415
C14	C15	1.463319
C16	H33	1.090979
C16	H32	1.082763
C16	H34	1.091755
C17	H35	1.091505
C17	H36	1.092298
C17	H37	1.088497

Solvation input


CPCM Dielectric	-0.02668511Eh
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	-1488.53000222	Eh
Nuclear Repulsion	1585.00177726	Eh
Electronic Energy	-3073.53177948	Eh
One Electron Energy	-5195.16164889	Eh
Two Electron Energy	2121.62986941	Eh
Potential Energy	-2972.25389890	Eh
Kinetic Energy	1483.72389668	Eh
Virial Ratio	2.00323922
Dispersion correction	-0.017072833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.04816	-16.81506	-0.76690
y	13.88305	-11.86152	2.02153
z	-7.11626	5.68763	-1.42863
μ [Debye]			6.58698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53000222	Eh
Final Single Point Energy	-1488.54707505
CPCM Dielectric	-0.02668511	Eh
Nuclear Repulsion	1585.00177726	Eh
Dispersion correction	-0.017072833	Eh

Report data

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