Propetamphos_CONF40_water

Title:	Propetamphos_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394547
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_CONF40_water
S	-1.574407	0.054077	2.419818
P	-2.143399	0.023579	0.583128
O	-1.384497	-1.086539	-0.367141
O	2.875256	0.698122	0.007565
O	-3.637395	-0.487333	0.311054
O	2.907126	-1.303545	-0.993112
N	-2.015468	1.435070	-0.217427
C	4.312528	0.834297	-0.062043
C	-2.299599	1.648658	-1.633215
C	-0.060312	-1.226399	-0.635821
C	4.961804	0.082946	1.082924
C	4.595845	2.320071	-0.008192
C	-1.233706	2.509813	-2.279375
C	0.847183	-0.318391	-0.238368
C	2.289716	-0.401015	-0.465297
C	0.156209	-2.480299	-1.402567
C	-4.083301	-1.758605	0.789972
H	4.662623	0.435017	-1.016431
H	-3.282009	2.110571	-1.750146
H	-2.347945	0.682511	-2.134257
H	-1.902904	2.264281	0.347538
H	6.043290	0.213276	1.035778
H	4.759231	-0.986923	1.043434
H	4.621096	0.464940	2.046457
H	4.129443	2.847944	-0.840406
H	5.671018	2.486689	-0.072182
H	4.244680	2.762219	0.925431
H	-1.144256	3.473425	-1.775282
H	-0.260062	2.019903	-2.254434
H	-1.490644	2.704599	-3.320949
H	0.526287	0.558558	0.305344
H	-0.500745	-2.496450	-2.273859
H	-0.110163	-3.340146	-0.784188
H	1.178639	-2.598042	-1.736022
H	-5.166693	-1.764255	0.711583
H	-3.677837	-2.567931	0.184726
H	-3.801292	-1.909885	1.832652

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	1.923048
P2	O3	1.646604
P2	O5	1.602211
P2	N7	1.627747
O3	C10	1.358387
O4	C8	1.445386
O4	C15	1.332125
O5	C17	1.429800
O6	C15	1.214226
N7	H21	1.009677
N7	C9	1.459728
C8	H18	1.092176
C8	C12	1.513503
C8	C11	1.515598
C9	H20	1.089413
C9	H19	1.091863
C9	C13	1.515004
C10	C16	1.485613
C10	C14	1.343873
C11	H22	1.090331
C11	H23	1.089594
C11	H24	1.091053
C12	H26	1.089887
C12	H25	1.090303
C12	H27	1.091084
C13	H28	1.091173
C13	H30	1.090337
C13	H29	1.090237
C14	C15	1.462609
C14	H31	1.080572
C16	H33	1.092100
C16	H34	1.081859
C16	H32	1.091329
C17	H37	1.090686
C17	H35	1.086239
C17	H36	1.088913

Solvation input


CPCM Dielectric	-0.03002888Eh
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	-1488.52343541	Eh
Nuclear Repulsion	1613.46665320	Eh
Electronic Energy	-3101.99008861	Eh
One Electron Energy	-5252.47036913	Eh
Two Electron Energy	2150.48028052	Eh
Potential Energy	-2972.27020130	Eh
Kinetic Energy	1483.74676589	Eh
Virial Ratio	2.00321933
Dispersion correction	-0.016818177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.79028	-14.74228	-0.95200
y	6.24317	-5.33812	0.90505
z	-10.05653	8.61945	-1.43709
μ [Debye]			4.94877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52343541	Eh
Final Single Point Energy	-1488.54025359
CPCM Dielectric	-0.03002888	Eh
Nuclear Repulsion	1613.4666532	Eh
Dispersion correction	-0.016818177	Eh

Report data

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