Propetamphos_CONF18_water

Title:	Propetamphos_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394647
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_CONF18_water
S	-1.472626	0.017255	2.360383
P	-2.006510	0.101826	0.514853
O	-1.264608	-0.969950	-0.490797
O	3.084732	0.406513	0.337415
O	-3.508485	-0.351195	0.186789
O	3.030134	-1.445137	-0.918428
N	-1.817935	1.553679	-0.204319
C	4.530483	0.433557	0.350948
C	-2.211183	1.871701	-1.575883
C	0.060898	-1.180261	-0.702976
C	4.927387	1.170233	1.611886
C	5.047997	1.109661	-0.902494
C	-3.578906	2.517201	-1.679181
C	1.004590	-0.381975	-0.175298
C	2.449031	-0.562112	-0.320802
C	0.232561	-2.372374	-1.573380
C	-3.999782	-1.639125	0.568905
H	4.904353	-0.591059	0.402354
H	-2.173117	0.960402	-2.172019
H	-1.452029	2.536284	-1.989603
H	-1.727937	2.342863	0.421071
H	6.014290	1.192814	1.690533
H	4.542391	0.673879	2.503020
H	4.571519	2.201695	1.606043
H	4.761969	0.574350	-1.807604
H	6.137474	1.144617	-0.873040
H	4.683002	2.135304	-0.976308
H	-3.628414	3.430268	-1.084077
H	-3.787805	2.785734	-2.715475
H	-4.368332	1.846687	-1.340508
H	0.714659	0.462896	0.433259
H	-0.365918	-2.254066	-2.478481
H	-0.137625	-3.261077	-1.057739
H	1.262539	-2.540595	-1.858488
H	-3.595346	-2.420090	-0.075012
H	-3.755902	-1.863477	1.608193
H	-5.080740	-1.610988	0.457838

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	1.923061
P2	O3	1.646346
P2	O5	1.602742
P2	N7	1.631149
O3	C10	1.358756
O4	C15	1.332516
O4	C8	1.446067
O5	C17	1.430437
O6	C15	1.214319
N7	H21	1.010952
N7	C9	1.461838
C8	H18	1.091906
C8	C12	1.515274
C8	C11	1.513337
C9	H19	1.089630
C9	H20	1.090481
C9	C13	1.515918
C10	C16	1.486003
C10	C14	1.343971
C11	H24	1.091142
C11	H22	1.089979
C11	H23	1.090279
C12	H26	1.090436
C12	H27	1.091152
C12	H25	1.089768
C13	H30	1.089716
C13	H29	1.090713
C13	H28	1.091005
C14	H31	1.080837
C14	C15	1.462884
C16	H33	1.092116
C16	H34	1.081869
C16	H32	1.091504
C17	H37	1.087013
C17	H36	1.090840
C17	H35	1.090002

Solvation input


CPCM Dielectric	-0.02987675Eh
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	-1488.52334392	Eh
Nuclear Repulsion	1601.64487031	Eh
Electronic Energy	-3090.16821423	Eh
One Electron Energy	-5228.93220475	Eh
Two Electron Energy	2138.76399052	Eh
Potential Energy	-2972.25485371	Eh
Kinetic Energy	1483.73150979	Eh
Virial Ratio	2.00322958
Dispersion correction	-0.016351355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.16231	-10.20036	-1.03805
y	6.69570	-5.71287	0.98283
z	-10.06201	8.71362	-1.34839
μ [Debye]			4.99491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52334392	Eh
Final Single Point Energy	-1488.53969527
CPCM Dielectric	-0.02987675	Eh
Nuclear Repulsion	1601.64487031	Eh
Dispersion correction	-0.016351355	Eh

Report data

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