Propetamphos_CONF102_water

Title:	Propetamphos_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394692
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_CONF102_water
S	-1.475382	0.785492	1.720825
P	-2.145478	-0.033359	0.112314
O	-1.052923	-0.231237	-1.090460
O	3.250827	0.360814	0.358073
O	-2.621273	-1.559866	0.239962
O	3.001783	-1.688739	-0.509917
N	-3.393792	0.755914	-0.607506
C	4.652529	0.147952	0.644804
C	-3.484174	2.213752	-0.640372
C	0.166866	-0.857779	-0.954985
C	4.994603	1.082921	1.784512
C	5.480013	0.419095	-0.596016
C	-2.516561	2.876860	-1.601933
C	1.165633	-0.142474	-0.424923
C	2.542249	-0.603798	-0.220600
C	0.163445	-2.239206	-1.495249
C	-3.520871	-1.952669	1.280053
H	4.795516	-0.884588	0.970428
H	-3.327892	2.583998	0.372274
H	-4.510814	2.461881	-0.906939
H	-3.758452	0.304696	-1.439462
H	4.391532	0.874670	2.668662
H	4.851495	2.127347	1.503488
H	6.040635	0.952473	2.059758
H	6.536022	0.276268	-0.365988
H	5.348240	1.446630	-0.938433
H	5.228512	-0.253514	-1.415551
H	-2.645251	2.498682	-2.616891
H	-2.685617	3.953923	-1.622749
H	-1.479699	2.711374	-1.305941
H	0.953643	0.870551	-0.109342
H	-0.233500	-2.234325	-2.512057
H	-0.494051	-2.874866	-0.898922
H	1.150718	-2.684159	-1.509711
H	-3.561613	-3.038632	1.266978
H	-3.165511	-1.620867	2.255981
H	-4.520098	-1.553843	1.105108

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	1.925319
P2	N7	1.642979
P2	O5	1.604026
P2	O3	1.636917
O3	C10	1.377967
O4	C8	1.446476
O4	C15	1.329444
O5	C17	1.430161
O6	C15	1.213249
N7	C9	1.461007
N7	H21	1.014261
C8	H18	1.092069
C8	C12	1.515877
C8	C11	1.513313
C9	H20	1.089319
C9	H19	1.089476
C9	C13	1.516769
C10	C16	1.483320
C10	C14	1.337970
C11	H23	1.091000
C11	H24	1.089477
C11	H22	1.090314
C12	H25	1.090169
C12	H26	1.091074
C12	H27	1.089630
C13	H30	1.090908
C13	H29	1.090449
C13	H28	1.090743
C14	C15	1.466165
C14	H31	1.082012
C16	H32	1.091553
C16	H34	1.083005
C16	H33	1.091774
C17	H36	1.090325
C17	H37	1.090010
C17	H35	1.086806

Solvation input


CPCM Dielectric	-0.02964911Eh
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	-1488.52068789	Eh
Nuclear Repulsion	1598.61299176	Eh
Electronic Energy	-3087.13367965	Eh
One Electron Energy	-5223.28960062	Eh
Two Electron Energy	2136.15592097	Eh
Potential Energy	-2972.26269295	Eh
Kinetic Energy	1483.74200505	Eh
Virial Ratio	2.00322070
Dispersion correction	-0.016245346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.03783	-11.62904	-1.59121
y	5.38024	-5.13818	0.24207
z	-3.64420	2.65984	-0.98436
μ [Debye]			4.79553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52068789	Eh
Final Single Point Energy	-1488.53693324
CPCM Dielectric	-0.02964911	Eh
Nuclear Repulsion	1598.61299176	Eh
Dispersion correction	-0.016245346	Eh

Report data

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