Propetamphos_CONF125_water

Title:	Propetamphos_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394679
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_CONF125_water
S	-1.955916	-0.706592	2.233752
P	-2.081948	-0.067863	0.421683
O	-1.156794	-0.884001	-0.655657
O	3.162189	0.655967	-0.445774
O	-3.484441	-0.270988	-0.325259
O	3.090965	-1.544525	-0.041729
N	-1.716483	1.512423	0.230712
C	4.597446	0.712460	-0.280090
C	-1.817318	2.249168	-1.025881
C	0.146321	-1.248830	-0.413537
C	4.949784	0.784071	1.192700
C	5.057311	1.936303	-1.042069
C	-3.120527	3.010841	-1.174575
C	1.087009	-0.298840	-0.487910
C	2.525988	-0.501312	-0.295517
C	0.270873	-2.701969	-0.150120
C	-4.100824	-1.560276	-0.397037
H	5.041151	-0.179874	-0.727101
H	-1.686724	1.551698	-1.853015
H	-0.974319	2.939359	-1.075233
H	-1.758938	2.070933	1.072335
H	6.032520	0.847479	1.302974
H	4.615866	-0.095855	1.741518
H	4.513319	1.669279	1.657842
H	4.793330	1.873859	-2.098033
H	6.141941	2.018335	-0.976360
H	4.627184	2.850170	-0.629226
H	-3.115185	3.586064	-2.100881
H	-3.978457	2.339715	-1.200140
H	-3.260823	3.711344	-0.350118
H	0.779644	0.712575	-0.720859
H	-0.251485	-2.945780	0.778228
H	1.298434	-3.033652	-0.071722
H	-0.220179	-3.261546	-0.948542
H	-5.136273	-1.401354	-0.687117
H	-3.611496	-2.186933	-1.142593
H	-4.077481	-2.063952	0.570208

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	1.925475
P2	N7	1.633199
P2	O5	1.601927
P2	O3	1.637881
O3	C10	1.374711
O4	C8	1.445893
O4	C15	1.329144
O5	C17	1.430854
O6	C15	1.213219
N7	C9	1.460132
N7	H21	1.010972
C8	C11	1.516041
C8	C12	1.513235
C8	H18	1.092224
C9	H20	1.090618
C9	H19	1.089803
C9	C13	1.516776
C10	C14	1.338994
C10	C16	1.482064
C11	H22	1.090183
C11	H24	1.091078
C11	H23	1.089483
C12	H27	1.091147
C12	H26	1.089711
C12	H25	1.090250
C13	H28	1.090391
C13	H29	1.089545
C13	H30	1.090925
C14	C15	1.465834
C14	H31	1.082450
C16	H34	1.091667
C16	H33	1.082609
C16	H32	1.092763
C17	H36	1.089952
C17	H35	1.086995
C17	H37	1.090778

Solvation input


CPCM Dielectric	-0.02920579Eh
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	-1488.52301675	Eh
Nuclear Repulsion	1601.39018999	Eh
Electronic Energy	-3089.91320673	Eh
One Electron Energy	-5228.36627431	Eh
Two Electron Energy	2138.45306758	Eh
Potential Energy	-2972.27009672	Eh
Kinetic Energy	1483.74707997	Eh
Virial Ratio	2.00321883
Dispersion correction	-0.016708083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.12062	-11.60474	-0.48412
y	10.16256	-8.60290	1.55966
z	-7.96550	6.36452	-1.60099
μ [Debye]			5.81292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52301675	Eh
Final Single Point Energy	-1488.53972483
CPCM Dielectric	-0.02920579	Eh
Nuclear Repulsion	1601.39018999	Eh
Dispersion correction	-0.016708083	Eh

Report data

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