Propetamphos_CONF59_water

Title:	Propetamphos_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394503
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_CONF59_water
S	-1.131533	2.427700	-0.870309
P	-1.803867	0.696477	-0.373213
O	-1.073325	-0.584243	-1.093482
O	3.189538	0.044351	0.624181
O	-1.597162	0.235325	1.149025
O	3.100349	-1.727095	-0.739740
N	-3.386020	0.465045	-0.712144
C	4.584941	-0.181855	0.923420
C	-4.097228	-0.791359	-0.488602
C	0.212510	-1.022130	-1.030697
C	4.712827	-1.200345	2.039325
C	5.162178	1.163990	1.303506
C	-5.550076	-0.534640	-0.146792
C	1.153147	-0.381649	-0.316704
C	2.552579	-0.790512	-0.195399
C	0.345898	-2.254555	-1.850527
C	-2.061942	1.075382	2.208513
H	5.087001	-0.548414	0.025772
H	-3.617101	-1.324916	0.331030
H	-4.025559	-1.432954	-1.369961
H	-3.769196	1.057942	-1.436353
H	5.766304	-1.350864	2.275495
H	4.296584	-2.169154	1.764016
H	4.213030	-0.853678	2.945100
H	4.683527	1.568546	2.196665
H	5.058807	1.887802	0.494769
H	6.225540	1.054693	1.515041
H	-5.642740	0.051625	0.767448
H	-6.057168	0.002075	-0.949839
H	-6.072246	-1.479651	0.000961
H	0.898652	0.518552	0.225653
H	-0.361316	-3.007816	-1.498702
H	1.343020	-2.672782	-1.820533
H	0.090889	-2.034082	-2.888839
H	-1.715388	0.631250	3.137505
H	-1.653917	2.083108	2.121207
H	-3.150819	1.126206	2.219835

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	1.922569
P2	O5	1.603932
P2	N7	1.634516
P2	O3	1.640952
O3	C10	1.359801
O4	C8	1.444944
O4	C15	1.332075
O5	C17	1.429766
O6	C15	1.213897
N7	H21	1.011350
N7	C9	1.460938
C8	H18	1.091880
C8	C12	1.512933
C8	C11	1.516219
C9	C13	1.514433
C9	H19	1.089496
C9	H20	1.092508
C10	C16	1.486198
C10	C14	1.343428
C11	H22	1.090067
C11	H24	1.091056
C11	H23	1.089791
C12	H27	1.089693
C12	H25	1.091103
C12	H26	1.090250
C13	H28	1.090013
C13	H30	1.089742
C13	H29	1.090912
C14	H31	1.081333
C14	C15	1.462974
C16	H34	1.091664
C16	H33	1.081696
C16	H32	1.091483
C17	H36	1.090696
C17	H35	1.086453
C17	H37	1.090121

Solvation input


CPCM Dielectric	-0.03068959Eh
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	-1488.52400663	Eh
Nuclear Repulsion	1591.80501775	Eh
Electronic Energy	-3080.32902438	Eh
One Electron Energy	-5209.36213244	Eh
Two Electron Energy	2129.03310806	Eh
Potential Energy	-2972.27068123	Eh
Kinetic Energy	1483.74667461	Eh
Virial Ratio	2.00321978
Dispersion correction	-0.015994000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.91150	-4.96943	-2.05794
y	-7.65750	6.98793	-0.66956
z	10.48100	-9.35366	1.12734
μ [Debye]			6.20236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52400663	Eh
Final Single Point Energy	-1488.54000063
CPCM Dielectric	-0.03068959	Eh
Nuclear Repulsion	1591.80501775	Eh
Dispersion correction	-0.015994000	Eh

Report data

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