Propetamphos_CONF232_water

Title:	Propetamphos_CONF232_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394623
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_CONF232_water
S	-2.639014	-2.092546	-0.577373
P	-2.120172	-0.292019	-0.128609
O	-1.004815	-0.144063	1.054611
O	3.337406	0.488284	-0.258158
O	-1.345807	0.520183	-1.276414
O	3.130170	-1.460174	0.825194
N	-3.345894	0.667108	0.375044
C	4.758674	0.309139	-0.459563
C	-3.161560	2.030151	0.871490
C	0.244131	-0.729904	1.033935
C	5.516780	0.744102	0.778367
C	5.115079	1.134134	-1.677167
C	-4.402898	2.863495	0.633041
C	1.234782	-0.029768	0.468927
C	2.639984	-0.440174	0.388729
C	0.268601	-2.043418	1.720375
C	-1.896380	0.592653	-2.594053
H	4.956677	-0.744724	-0.666690
H	-2.313612	2.479205	0.355141
H	-2.917747	2.021238	1.936479
H	-4.149790	0.181405	0.750614
H	5.331916	1.795561	1.003490
H	6.586767	0.621611	0.609230
H	5.252970	0.151007	1.653483
H	4.562240	0.806844	-2.558044
H	6.177298	1.022289	-1.893192
H	4.916838	2.194827	-1.515923
H	-4.261749	3.864986	1.039593
H	-4.621733	2.956600	-0.430606
H	-5.273966	2.427558	1.124733
H	1.000338	0.935565	0.039995
H	1.265090	-2.459303	1.798308
H	-0.368209	-2.749121	1.182367
H	-0.150401	-1.938867	2.723011
H	-2.786343	1.221857	-2.611872
H	-1.133771	1.033175	-3.230640
H	-2.147468	-0.398821	-2.972480

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	1.926781
P2	O3	1.632765
P2	N7	1.635844
P2	O5	1.605232
O3	C10	1.379675
O4	C8	1.446603
O4	C15	1.329246
O5	C17	1.429879
O6	C15	1.212924
N7	H21	1.011538
N7	C9	1.462301
C8	H18	1.092124
C8	C12	1.513341
C8	C11	1.515384
C9	H20	1.092578
C9	C13	1.514015
C9	H19	1.089625
C10	C16	1.482268
C10	C14	1.338213
C11	H23	1.090176
C11	H22	1.091064
C11	H24	1.089580
C12	H26	1.089718
C12	H27	1.091040
C12	H25	1.090272
C13	H29	1.089909
C13	H28	1.090042
C13	H30	1.091129
C14	C15	1.466103
C14	H31	1.082042
C16	H34	1.091683
C16	H32	1.082601
C16	H33	1.092244
C17	H36	1.086681
C17	H37	1.090538
C17	H35	1.090068

Solvation input


CPCM Dielectric	-0.02881859Eh
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	-1488.52219973	Eh
Nuclear Repulsion	1584.21863398	Eh
Electronic Energy	-3072.74083371	Eh
One Electron Energy	-5194.12802478	Eh
Two Electron Energy	2121.38719107	Eh
Potential Energy	-2972.26460827	Eh
Kinetic Energy	1483.74240854	Eh
Virial Ratio	2.00322144
Dispersion correction	-0.015919719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.15635	-11.76087	-0.60452
y	15.26694	-12.66827	2.59867
z	-1.45882	1.21529	-0.24353
μ [Debye]			6.80986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52219973	Eh
Final Single Point Energy	-1488.53811945
CPCM Dielectric	-0.02881859	Eh
Nuclear Repulsion	1584.21863398	Eh
Dispersion correction	-0.015919719	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License