Propetamphos_CONF205_water

Title:	Propetamphos_CONF205_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394631
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_CONF205_water
S	-2.315052	-0.352580	1.894243
P	-2.303995	-0.169304	-0.024249
O	-1.232780	-1.163322	-0.778304
O	2.876264	0.834958	-0.399088
O	-3.614061	-0.656661	-0.807762
O	2.922212	-1.220843	0.487987
N	-2.076495	1.346274	-0.588931
C	4.244864	1.109010	-0.016825
C	-1.817075	2.535401	0.212307
C	0.051341	-1.340475	-0.313961
C	4.360945	2.615614	0.067039
C	5.201970	0.510084	-1.027636
C	-0.352479	2.916408	0.279737
C	0.933022	-0.358697	-0.540511
C	2.327963	-0.337100	-0.092606
C	0.229285	-2.656621	0.343234
C	-4.082133	-2.002273	-0.671514
H	4.429017	0.678382	0.969692
H	-2.208874	2.362080	1.213004
H	-2.399636	3.354474	-0.211026
H	-1.870928	1.438948	-1.577466
H	4.171721	3.087261	-0.898740
H	5.370425	2.884873	0.377833
H	3.667177	3.030590	0.798794
H	5.124083	-0.575626	-1.077853
H	6.226417	0.751279	-0.742294
H	5.028660	0.917871	-2.024599
H	-0.236836	3.852118	0.828493
H	0.234609	2.152098	0.789811
H	0.067482	3.063258	-0.716610
H	0.595934	0.516496	-1.080002
H	1.260234	-2.868693	0.597425
H	-0.138735	-3.444639	-0.316803
H	-0.374885	-2.695171	1.252719
H	-3.436349	-2.700836	-1.203129
H	-4.145026	-2.295647	0.377368
H	-5.076883	-2.036197	-1.108021

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	1.927258
P2	N7	1.633279
P2	O3	1.644437
P2	O5	1.602399
O3	C10	1.376940
O4	C8	1.447168
O4	C15	1.329769
O5	C17	1.431198
O6	C15	1.212939
N7	C9	1.457156
N7	H21	1.013927
C8	C11	1.513395
C8	H18	1.092048
C8	C12	1.515422
C9	C13	1.514845
C9	H19	1.088550
C9	H20	1.090628
C10	C14	1.338871
C10	C16	1.481826
C11	H24	1.090406
C11	H23	1.090020
C11	H22	1.091323
C12	H26	1.090453
C12	H25	1.089658
C12	H27	1.090991
C13	H30	1.091164
C13	H28	1.090899
C13	H29	1.090421
C14	C15	1.465246
C14	H31	1.081962
C16	H32	1.082794
C16	H33	1.091815
C16	H34	1.092552
C17	H36	1.090952
C17	H35	1.089790
C17	H37	1.086838

Solvation input


CPCM Dielectric	-0.03020964Eh
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	-1488.52047702	Eh
Nuclear Repulsion	1624.39176170	Eh
Electronic Energy	-3112.91223873	Eh
One Electron Energy	-5274.26816991	Eh
Two Electron Energy	2161.35593118	Eh
Potential Energy	-2972.26145949	Eh
Kinetic Energy	1483.74098246	Eh
Virial Ratio	2.00322125
Dispersion correction	-0.017864109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.02840	-17.96001	0.06838
y	9.97620	-8.87151	1.10469
z	-3.75921	1.95304	-1.80617
μ [Debye]			5.38432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52047702	Eh
Final Single Point Energy	-1488.53834113
CPCM Dielectric	-0.03020964	Eh
Nuclear Repulsion	1624.3917617	Eh
Dispersion correction	-0.017864109	Eh

Report data

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