Propetamphos_CONF475_water

Title:	Propetamphos_CONF475_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394530
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_CONF475_water
S	-2.457684	0.375195	1.948245
P	-2.233473	-0.428466	0.209538
O	-0.941060	-1.418734	0.042725
O	3.137959	-0.202671	-0.054060
O	-3.258327	-1.596879	-0.184511
O	2.661016	0.539386	-2.108864
N	-2.242002	0.650521	-1.024921
C	4.493104	0.308446	-0.095195
C	-2.075322	2.094145	-0.896031
C	0.364897	-0.997131	0.193649
C	5.271410	-0.506218	0.914062
C	4.502646	1.788563	0.228417
C	-0.633347	2.557634	-0.833682
C	0.965198	-0.527116	-0.906981
C	2.327555	-0.011289	-1.077707
C	0.865041	-1.211592	1.574355
C	-4.665390	-1.370945	-0.082019
H	4.903560	0.138868	-1.092877
H	-2.615131	2.419065	-0.008183
H	-2.579594	2.547149	-1.749642
H	-2.031862	0.279792	-1.944908
H	5.253333	-1.569003	0.672296
H	4.880238	-0.371511	1.923857
H	6.312502	-0.184302	0.914201
H	5.532005	2.147709	0.238897
H	4.073429	1.976610	1.213716
H	3.956988	2.378582	-0.506783
H	-0.596111	3.647064	-0.791941
H	-0.130546	2.170039	0.052958
H	-0.070758	2.238374	-1.711810
H	0.376264	-0.475597	-1.814047
H	0.781709	-2.270336	1.828683
H	0.233328	-0.666959	2.278695
H	1.892032	-0.902747	1.716040
H	-4.941642	-1.045988	0.921657
H	-5.002315	-0.629670	-0.806754
H	-5.149547	-2.320688	-0.293779

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	1.928534
P2	O3	1.636701
P2	O5	1.603368
P2	N7	1.639565
O3	C10	1.380598
O4	C8	1.448914
O4	C15	1.319559
O5	C17	1.428768
O6	C15	1.215617
N7	C9	1.458919
N7	H21	1.013891
C8	C12	1.515111
C8	H18	1.092062
C8	C11	1.512626
C9	C13	1.515916
C9	H20	1.090025
C9	H19	1.088688
C10	C14	1.338903
C10	C16	1.484078
C11	H24	1.089726
C11	H23	1.091260
C11	H22	1.090087
C12	H25	1.090264
C12	H26	1.091056
C12	H27	1.089213
C13	H28	1.090865
C13	H29	1.090490
C13	H30	1.090661
C14	H31	1.082712
C14	C15	1.466711
C16	H34	1.081744
C16	H32	1.092047
C16	H33	1.091687
C17	H35	1.090540
C17	H36	1.090068
C17	H37	1.086859

Solvation input


CPCM Dielectric	-0.03155485Eh
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	-1488.51749943	Eh
Nuclear Repulsion	1627.48349072	Eh
Electronic Energy	-3116.00099015	Eh
One Electron Energy	-5280.18901002	Eh
Two Electron Energy	2164.18801988	Eh
Potential Energy	-2972.26395056	Eh
Kinetic Energy	1483.74645113	Eh
Virial Ratio	2.00321554
Dispersion correction	-0.018380872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.31742	-16.30698	0.01044
y	9.24770	-9.09419	0.15350
z	0.24793	-0.68066	-0.43273
μ [Debye]			1.16736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51749943	Eh
Final Single Point Energy	-1488.5358803
CPCM Dielectric	-0.03155485	Eh
Nuclear Repulsion	1627.48349072	Eh
Dispersion correction	-0.018380872	Eh

Report data

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