Propetamphos_CONF9_water

Title:	Propetamphos_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394473
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_CONF9_water
S	-1.227068	2.270412	0.922843
P	-1.918068	0.624360	0.207696
O	-1.132120	0.022255	-1.099720
O	3.087769	-0.449291	0.773013
O	-1.802226	-0.684515	1.130366
O	3.084835	-0.960194	-1.404956
N	-3.473123	0.707553	-0.288082
C	4.501711	-0.726162	0.899298
C	-4.189059	-0.377470	-0.957934
C	0.168808	-0.327385	-1.278415
C	4.735483	-1.067495	2.354834
C	5.310976	0.475181	0.452140
C	-4.202439	-0.251655	-2.468967
C	1.074770	-0.252438	-0.288949
C	2.492749	-0.594427	-0.409811
C	0.357986	-0.772763	-2.683959
C	-2.298921	-0.651072	2.471923
H	4.749609	-1.592856	0.282679
H	-5.210893	-0.385214	-0.577208
H	-3.747512	-1.326881	-0.656715
H	-3.814600	1.637822	-0.490369
H	4.144143	-1.929488	2.664736
H	4.496223	-0.227555	3.008820
H	5.785729	-1.317236	2.503793
H	6.373253	0.263029	0.575624
H	5.074200	1.354515	1.053159
H	5.145290	0.718396	-0.596959
H	-4.797065	-1.055375	-2.904345
H	-4.647818	0.694393	-2.780048
H	-3.199319	-0.310919	-2.890674
H	0.776643	0.096060	0.690261
H	1.370041	-1.092239	-2.893457
H	0.099901	0.041029	-3.364485
H	-0.321673	-1.599012	-2.900421
H	-1.887708	0.196213	3.022860
H	-3.388228	-0.598810	2.486419
H	-1.978861	-1.574322	2.949315

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	1.923123
P2	N7	1.634293
P2	O3	1.639994
P2	O5	1.605582
O3	C10	1.358894
O4	C8	1.446319
O4	C15	1.331986
O5	C17	1.430944
O6	C15	1.214358
N7	H21	1.011399
N7	C9	1.462375
C8	H18	1.092168
C8	C11	1.513190
C8	C12	1.515944
C9	H19	1.090485
C9	H20	1.089531
C9	C13	1.516321
C10	C14	1.343662
C10	C16	1.486507
C11	H24	1.089760
C11	H22	1.090300
C11	H23	1.091074
C12	H25	1.090270
C12	H27	1.089594
C12	H26	1.091107
C13	H30	1.089770
C13	H29	1.090936
C13	H28	1.090459
C14	H31	1.081288
C14	C15	1.463635
C16	H33	1.091779
C16	H32	1.081762
C16	H34	1.091549
C17	H37	1.087535
C17	H36	1.090656
C17	H35	1.091109

Solvation input


CPCM Dielectric	-0.03029574Eh
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	-1488.52358521	Eh
Nuclear Repulsion	1600.06566708	Eh
Electronic Energy	-3088.58925229	Eh
One Electron Energy	-5225.97098127	Eh
Two Electron Energy	2137.38172898	Eh
Potential Energy	-2972.25451543	Eh
Kinetic Energy	1483.73093023	Eh
Virial Ratio	2.00323014
Dispersion correction	-0.016424639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.17171	-8.22534	-2.05363
y	-8.55974	7.47768	-1.08207
z	-0.90026	1.21764	0.31738
μ [Debye]			5.95508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52358521	Eh
Final Single Point Energy	-1488.54000985
CPCM Dielectric	-0.03029574	Eh
Nuclear Repulsion	1600.06566708	Eh
Dispersion correction	-0.016424639	Eh

Report data

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