Propetamphos_CONF326_water

Title:	Propetamphos_CONF326_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394573
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_CONF326_water
S	-1.828117	0.762210	1.777140
P	-2.076673	-0.109030	0.077102
O	-0.889766	0.168196	-1.011581
O	3.249654	-0.160646	-0.023934
O	-2.026538	-1.712300	0.080139
O	2.974677	-2.337988	-0.448759
N	-3.467574	0.262087	-0.715499
C	4.670744	-0.313627	0.214076
C	-4.042818	1.604978	-0.710745
C	0.454495	0.217723	-0.694580
C	4.913608	-0.827873	1.618482
C	5.280172	1.052627	-0.011499
C	-3.275988	2.620805	-1.536086
C	1.104398	-0.950385	-0.615425
C	2.524856	-1.212562	-0.359138
C	0.929527	1.617696	-0.569691
C	-2.809921	-2.451890	1.021645
H	5.075565	-1.015845	-0.517772
H	-4.119571	1.936309	0.324362
H	-5.062603	1.510309	-1.082494
H	-3.602175	-0.239136	-1.587868
H	5.986900	-0.910794	1.791183
H	4.478756	-1.813203	1.781492
H	4.507558	-0.141185	2.362743
H	5.095471	1.411904	-1.024182
H	6.359489	0.993738	0.127254
H	4.891885	1.787186	0.695865
H	-3.812720	3.569952	-1.554645
H	-2.284819	2.810578	-1.121083
H	-3.155644	2.285501	-2.567024
H	0.538370	-1.855272	-0.795628
H	2.004114	1.706795	-0.477629
H	0.462262	2.080614	0.303021
H	0.606073	2.186882	-1.443048
H	-3.876158	-2.282703	0.870331
H	-2.589030	-3.502937	0.854042
H	-2.543959	-2.188406	2.045557

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	1.926387
P2	N7	1.643335
P2	O5	1.604057
P2	O3	1.634268
O3	C10	1.382020
O4	C15	1.320690
O4	C8	1.448982
O5	C17	1.430775
O6	C15	1.215300
N7	C9	1.460919
N7	H21	1.015071
C8	C11	1.515186
C8	H18	1.092058
C8	C12	1.512923
C9	H20	1.089551
C9	H19	1.089549
C9	C13	1.516944
C10	C16	1.483636
C10	C14	1.339073
C11	H22	1.090256
C11	H23	1.089286
C11	H24	1.091028
C12	H27	1.091195
C12	H26	1.089791
C12	H25	1.090285
C13	H30	1.090754
C13	H28	1.090553
C13	H29	1.091172
C14	C15	1.467011
C14	H31	1.082442
C16	H33	1.092820
C16	H32	1.082197
C16	H34	1.091489
C17	H36	1.087007
C17	H35	1.090129
C17	H37	1.090209

Solvation input


CPCM Dielectric	-0.03118632Eh
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	-1488.51935135	Eh
Nuclear Repulsion	1607.37580355	Eh
Electronic Energy	-3095.89515490	Eh
One Electron Energy	-5240.45113073	Eh
Two Electron Energy	2144.55597583	Eh
Potential Energy	-2972.25401161	Eh
Kinetic Energy	1483.73466025	Eh
Virial Ratio	2.00322476
Dispersion correction	-0.017098091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.86351	-10.92711	-1.06360
y	8.80282	-7.70726	1.09557
z	-1.48728	0.40474	-1.08255
μ [Debye]			4.75759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51935135	Eh
Final Single Point Energy	-1488.53644945
CPCM Dielectric	-0.03118632	Eh
Nuclear Repulsion	1607.37580355	Eh
Dispersion correction	-0.017098091	Eh

Report data

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