Propetamphos_CONF92_octanol

Title:	Propetamphos_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394701
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_CONF92_octanol
S	-1.434991	1.097855	1.585641
P	-2.075527	0.028126	0.118227
O	-1.039420	-0.180148	-1.129107
O	3.264736	0.243771	0.424372
O	-2.357946	-1.519634	0.431348
O	3.030044	-1.654095	-0.736434
N	-3.446744	0.585676	-0.590682
C	4.654581	-0.022867	0.715654
C	-3.765102	2.004556	-0.717082
C	0.187367	-0.800436	-1.044288
C	4.966777	0.729338	1.991585
C	5.523806	0.417726	-0.445713
C	-2.959178	2.727599	-1.779772
C	1.189182	-0.137796	-0.453999
C	2.565194	-0.625869	-0.297318
C	0.186696	-2.129412	-1.704687
C	-3.182830	-1.886392	1.539390
H	4.782078	-1.094098	0.888043
H	-3.618721	2.473020	0.255843
H	-4.830741	2.071201	-0.937564
H	-3.808637	0.010824	-1.343990
H	6.002764	0.547449	2.278728
H	4.333980	0.398683	2.816103
H	4.839054	1.806140	1.867465
H	5.406192	1.484420	-0.644653
H	5.299040	-0.131287	-1.360103
H	6.572333	0.236897	-0.205791
H	-1.895490	2.736763	-1.536344
H	-3.079745	2.260155	-2.758298
H	-3.287103	3.764854	-1.863698
H	0.983038	0.841974	-0.043828
H	1.167070	-2.589555	-1.719624
H	-0.166749	-2.028392	-2.733284
H	-0.506793	-2.801308	-1.194854
H	-3.125485	-2.968607	1.630429
H	-2.828514	-1.432120	2.465893
H	-4.220366	-1.595658	1.369783

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	1.925594
P2	N7	1.641234
P2	O5	1.604172
P2	O3	1.634851
O3	C10	1.377301
O4	C8	1.444856
O4	C15	1.329086
O5	C17	1.429231
O6	C15	1.210850
N7	C9	1.459640
N7	H21	1.014344
C8	H18	1.092479
C8	C12	1.516063
C8	C11	1.513697
C9	H20	1.090248
C9	H19	1.089710
C9	C13	1.517107
C10	C16	1.484016
C10	C14	1.338345
C11	H24	1.091431
C11	H22	1.090323
C11	H23	1.090685
C12	H27	1.090720
C12	H25	1.091442
C12	H26	1.089974
C13	H28	1.091226
C13	H30	1.091090
C13	H29	1.091125
C14	C15	1.468391
C14	H31	1.081982
C16	H33	1.092310
C16	H32	1.083092
C16	H34	1.091925
C17	H35	1.087550
C17	H37	1.090768
C17	H36	1.091014

Solvation input


CPCM Dielectric	-0.02444945Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52935680	Eh
Nuclear Repulsion	1597.37478349	Eh
Electronic Energy	-3085.90414029	Eh
One Electron Energy	-5220.72681849	Eh
Two Electron Energy	2134.82267820	Eh
Potential Energy	-2972.26776884	Eh
Kinetic Energy	1483.73841204	Eh
Virial Ratio	2.00322897
Dispersion correction	-0.016073151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.90891	-10.51708	-1.60818
y	3.52670	-3.69298	-0.16628
z	-2.82533	2.13571	-0.68962
μ [Debye]			4.46768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5293568	Eh
Final Single Point Energy	-1488.54542995
CPCM Dielectric	-0.02444945	Eh
Nuclear Repulsion	1597.37478349	Eh
Dispersion correction	-0.016073151	Eh

Report data

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