Propetamphos_CONF564_octanol

Title:	Propetamphos_CONF564_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394741
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_CONF564_octanol
S	-3.235614	-0.279677	2.268662
P	-2.168154	-0.133848	0.678080
O	-0.981133	-1.268320	0.759022
O	3.262905	0.396086	0.256448
O	-2.880472	-0.460905	-0.723307
O	2.753567	-1.001453	-1.415139
N	-1.498740	1.324789	0.381334
C	4.585284	0.650634	-0.271126
C	-1.007207	1.841218	-0.893161
C	0.133703	-1.293938	-0.043316
C	5.422668	1.112956	0.901880
C	4.518130	1.683385	-1.378166
C	-1.979626	2.797566	-1.556026
C	1.170241	-0.528329	0.322316
C	2.449317	-0.433306	-0.389314
C	0.005032	-2.236913	-1.182857
C	-3.639711	-1.657631	-0.896784
H	4.996299	-0.283925	-0.660311
H	-0.786431	1.009444	-1.560991
H	-0.053302	2.338918	-0.708098
H	-1.569343	1.994695	1.133372
H	5.460301	0.358867	1.689070
H	5.041873	2.042140	1.330034
H	6.445696	1.293606	0.570132
H	5.524463	1.889298	-1.745635
H	4.096087	2.623047	-1.017288
H	3.925906	1.340949	-2.226422
H	-2.918405	2.301327	-1.805314
H	-2.205432	3.647737	-0.909806
H	-1.550388	3.189428	-2.479919
H	1.068698	0.079510	1.212453
H	-0.390867	-3.189471	-0.826672
H	0.946149	-2.417125	-1.687941
H	-0.707084	-1.846242	-1.914260
H	-3.026609	-2.550520	-0.768479
H	-4.475723	-1.693257	-0.196555
H	-4.027423	-1.638302	-1.912589

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	1.921116
P2	N7	1.632114
P2	O5	1.605693
P2	O3	1.643958
O3	C10	1.373776
O4	C8	1.446311
O4	C15	1.329220
O5	C17	1.427827
O6	C15	1.211477
N7	C9	1.460357
N7	H21	1.009614
C8	C11	1.513571
C8	C12	1.515461
C8	H18	1.092611
C9	H20	1.091736
C9	H19	1.089306
C9	C13	1.516440
C10	C14	1.339498
C10	C16	1.484692
C11	H24	1.090540
C11	H23	1.091652
C11	H22	1.090750
C12	H25	1.090935
C12	H26	1.091475
C12	H27	1.089738
C13	H29	1.091503
C13	H30	1.091503
C13	H28	1.090735
C14	C15	1.466793
C14	H31	1.082646
C16	H33	1.083184
C16	H34	1.093016
C16	H32	1.091316
C17	H35	1.090691
C17	H37	1.087453
C17	H36	1.091103

Solvation input


CPCM Dielectric	-0.02673385Eh
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	-1488.52844524	Eh
Nuclear Repulsion	1612.90826578	Eh
Electronic Energy	-3101.43671102	Eh
One Electron Energy	-5250.68723093	Eh
Two Electron Energy	2149.25051991	Eh
Potential Energy	-2972.25485839	Eh
Kinetic Energy	1483.72641315	Eh
Virial Ratio	2.00323647
Dispersion correction	-0.017924412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.96572	-16.10273	0.86299
y	9.82009	-8.83307	0.98702
z	-14.39107	12.89029	-1.50078
μ [Debye]			5.06533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52844524	Eh
Final Single Point Energy	-1488.54636965
CPCM Dielectric	-0.02673385	Eh
Nuclear Repulsion	1612.90826578	Eh
Dispersion correction	-0.017924412	Eh

Report data

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