Propetamphos_CONF105_water

Title:	Propetamphos_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394690
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_CONF105_water
S	-1.812952	-0.040120	2.204448
P	-2.142531	-0.449355	0.351560
O	-1.219634	-1.650168	-0.289655
O	2.814410	0.539479	0.323277
O	-3.498453	-1.243603	0.032686
O	3.026578	-1.173439	-1.102021
N	-2.079734	0.823778	-0.671266
C	4.207776	0.904344	0.196863
C	-1.561464	2.159274	-0.402997
C	0.103755	-1.590496	-0.605195
C	4.564985	1.648309	1.465308
C	4.418096	1.748348	-1.043962
C	-0.358140	2.508492	-1.255562
C	0.919068	-0.673735	-0.057968
C	2.340746	-0.503219	-0.357484
C	0.429431	-2.655459	-1.587865
C	-4.734261	-0.718481	0.526055
H	4.807246	-0.006003	0.132423
H	-1.310293	2.219950	0.654735
H	-2.359778	2.883540	-0.575639
H	-2.295820	0.633109	-1.643037
H	3.991259	2.570873	1.565716
H	5.621851	1.913086	1.443738
H	4.396687	1.035772	2.351239
H	3.830217	2.666482	-0.998286
H	4.157181	1.214623	-1.957259
H	5.468975	2.028639	-1.117189
H	0.495041	1.868744	-1.033419
H	-0.585197	2.417581	-2.318676
H	-0.061744	3.541137	-1.069440
H	0.527762	0.018364	0.675715
H	-0.102422	-2.466889	-2.522514
H	0.086433	-3.620715	-1.212513
H	1.488498	-2.722505	-1.798757
H	-4.717295	-0.623073	1.611725
H	-4.958251	0.251864	0.084668
H	-5.508574	-1.424443	0.242531

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	1.925952
P2	O5	1.603445
P2	O3	1.644642
P2	N7	1.634315
O3	C10	1.361795
O4	C8	1.445882
O4	C15	1.332296
O5	C17	1.430520
O6	C15	1.214041
N7	C9	1.457437
N7	H21	1.013601
C8	H18	1.091901
C8	C11	1.513286
C8	C12	1.515330
C9	H19	1.088837
C9	H20	1.091637
C9	C13	1.515523
C10	C14	1.343370
C10	C16	1.485211
C11	H24	1.090137
C11	H23	1.089742
C11	H22	1.091040
C12	H25	1.091173
C12	H27	1.090079
C12	H26	1.089518
C13	H30	1.090343
C13	H29	1.090885
C13	H28	1.089285
C14	H31	1.081856
C14	C15	1.462858
C16	H34	1.081940
C16	H32	1.091785
C16	H33	1.090988
C17	H36	1.089295
C17	H37	1.085509
C17	H35	1.089986

Solvation input


CPCM Dielectric	-0.03198064Eh
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	-1488.52076529	Eh
Nuclear Repulsion	1626.37169357	Eh
Electronic Energy	-3114.89245886	Eh
One Electron Energy	-5278.21199519	Eh
Two Electron Energy	2163.31953633	Eh
Potential Energy	-2972.26979862	Eh
Kinetic Energy	1483.74903334	Eh
Virial Ratio	2.00321600
Dispersion correction	-0.017448389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.04647	-15.10649	-1.06002
y	14.60523	-12.98764	1.61759
z	-8.08931	6.54473	-1.54457
μ [Debye]			6.29112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52076529	Eh
Final Single Point Energy	-1488.53821368
CPCM Dielectric	-0.03198064	Eh
Nuclear Repulsion	1626.37169357	Eh
Dispersion correction	-0.017448389	Eh

Report data

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