Propetamphos_CONF123_water

Title:	Propetamphos_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394680
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_CONF123_water
S	-2.401148	-2.079135	-0.833923
P	-2.104843	-0.243548	-0.330223
O	-1.153184	-0.017837	0.978605
O	3.281432	0.594188	-0.036553
O	-1.272528	0.650941	-1.371079
O	3.010520	-1.252725	1.199105
N	-3.469312	0.590275	0.009189
C	4.716175	0.424561	-0.103424
C	-3.503768	1.972836	0.478009
C	0.107516	-0.564419	1.109245
C	5.288930	1.800358	-0.366138
C	5.076077	-0.566484	-1.192784
C	-3.652200	2.090842	1.982341
C	1.131600	0.101163	0.561899
C	2.544325	-0.287663	0.631471
C	0.098839	-1.807901	1.916012
C	-1.628593	0.652943	-2.756012
H	5.074016	0.063001	0.863025
H	-4.335422	2.473843	-0.018985
H	-2.600333	2.479916	0.140939
H	-4.266098	0.024830	0.269519
H	6.376664	1.741153	-0.390496
H	5.013410	2.506457	0.417417
H	4.954443	2.197670	-1.325766
H	4.721966	-0.225038	-2.166567
H	4.665792	-1.557816	-1.003055
H	6.160446	-0.664956	-1.247678
H	-4.556018	1.585657	2.326060
H	-2.800618	1.658604	2.506971
H	-3.728779	3.139517	2.270647
H	0.923869	1.019253	0.029039
H	-0.382812	-1.616257	2.876837
H	1.091527	-2.201310	2.094701
H	-0.497498	-2.568338	1.407196
H	-0.841147	1.184958	-3.282491
H	-1.696860	-0.362197	-3.147609
H	-2.576709	1.165347	-2.917013

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	1.926367
P2	O3	1.633901
P2	N7	1.634698
P2	O5	1.605067
O3	C10	1.380284
O4	C8	1.446282
O4	C15	1.329377
O5	C17	1.429974
O6	C15	1.212803
N7	H21	1.011122
N7	C9	1.460293
C8	H18	1.092154
C8	C11	1.513236
C8	C12	1.516049
C9	C13	1.516236
C9	H20	1.089468
C9	H19	1.090715
C10	C16	1.482294
C10	C14	1.338408
C11	H22	1.089616
C11	H24	1.091157
C11	H23	1.090158
C12	H27	1.090214
C12	H25	1.090978
C12	H26	1.089527
C13	H30	1.090277
C13	H29	1.089614
C13	H28	1.090982
C14	H31	1.081657
C14	C15	1.466908
C16	H32	1.091742
C16	H33	1.082649
C16	H34	1.092143
C17	H37	1.089680
C17	H36	1.090192
C17	H35	1.086412

Solvation input


CPCM Dielectric	-0.02853237Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52216452	Eh
Nuclear Repulsion	1597.30355395	Eh
Electronic Energy	-3085.82571847	Eh
One Electron Energy	-5220.38455813	Eh
Two Electron Energy	2134.55883965	Eh
Potential Energy	-2972.27132806	Eh
Kinetic Energy	1483.74916354	Eh
Virial Ratio	2.00321685
Dispersion correction	-0.016273706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.76375	-12.52338	-0.75963
y	12.11262	-9.63428	2.47833
z	-0.09711	-0.30810	-0.40521
μ [Debye]			6.66870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52216452	Eh
Final Single Point Energy	-1488.53843823
CPCM Dielectric	-0.02853237	Eh
Nuclear Repulsion	1597.30355395	Eh
Dispersion correction	-0.016273706	Eh

Report data

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