Propetamphos_CONF17_water

Title:	Propetamphos_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394654
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_CONF17_water
S	-1.409661	0.236658	2.322728
P	-1.996470	0.141334	0.494110
O	-1.266148	-1.025034	-0.408496
O	3.065435	0.559777	0.015540
O	-3.500925	-0.350332	0.254158
O	3.019980	-1.455447	-0.957432
N	-1.839933	1.516921	-0.370597
C	4.509325	0.601490	0.013964
C	-2.247875	1.691399	-1.762694
C	0.055076	-1.245664	-0.631138
C	5.048033	-0.157477	1.211398
C	4.889412	2.066087	0.043480
C	-3.615218	2.330151	-1.914287
C	0.994102	-0.349688	-0.283666
C	2.436351	-0.513510	-0.461365
C	0.230355	-2.568258	-1.285728
C	-3.986841	-1.566975	0.830170
H	4.879105	0.151029	-0.909676
H	-2.223192	0.722372	-2.260477
H	-1.491951	2.304086	-2.255175
H	-1.760827	2.365342	0.173114
H	6.136647	-0.099771	1.219284
H	4.775960	-1.212459	1.188282
H	4.682965	0.273955	2.144704
H	4.520951	2.556838	0.945693
H	4.501946	2.598715	-0.825312
H	5.974921	2.159400	0.032512
H	-3.654166	3.297097	-1.410977
H	-3.836284	2.496188	-2.968942
H	-4.401109	1.698818	-1.500748
H	0.700285	0.578563	0.185626
H	-0.129215	-3.356726	-0.621477
H	1.260117	-2.776075	-1.544502
H	-0.374334	-2.612728	-2.193243
H	-5.071506	-1.530980	0.776350
H	-3.628117	-2.432020	0.272978
H	-3.685031	-1.657660	1.874332

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	1.922830
P2	O3	1.645747
P2	O5	1.600843
P2	N7	1.632318
O3	C10	1.357895
O4	C8	1.444493
O4	C15	1.332340
O5	C17	1.431127
O6	C15	1.214064
N7	H21	1.010791
N7	C9	1.461093
C8	H18	1.092137
C8	C12	1.513401
C8	C11	1.516603
C9	H19	1.089684
C9	H20	1.090570
C9	C13	1.516777
C10	C16	1.486091
C10	C14	1.343607
C11	H22	1.090171
C11	H23	1.089745
C11	H24	1.091086
C12	H25	1.091141
C12	H27	1.089568
C12	H26	1.090239
C13	H30	1.089596
C13	H29	1.090292
C13	H28	1.090790
C14	C15	1.462360
C14	H31	1.080839
C16	H32	1.091880
C16	H33	1.081925
C16	H34	1.091426
C17	H37	1.090682
C17	H35	1.086596
C17	H36	1.089701

Solvation input


CPCM Dielectric	-0.02976484Eh
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	-1488.52329883	Eh
Nuclear Repulsion	1602.58534473	Eh
Electronic Energy	-3091.10864357	Eh
One Electron Energy	-5230.82666366	Eh
Two Electron Energy	2139.71802009	Eh
Potential Energy	-2972.26542425	Eh
Kinetic Energy	1483.74212541	Eh
Virial Ratio	2.00322237
Dispersion correction	-0.016359438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.86239	-9.97084	-1.10846
y	4.64855	-3.82028	0.82827
z	-8.26322	6.94102	-1.32221
μ [Debye]			4.86470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52329883	Eh
Final Single Point Energy	-1488.53965827
CPCM Dielectric	-0.02976484	Eh
Nuclear Repulsion	1602.58534473	Eh
Dispersion correction	-0.016359438	Eh

Report data

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