Propetamphos_CONF138_water

Title:	Propetamphos_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394669
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_CONF138_water
S	-1.983778	0.765322	1.822264
P	-2.100211	0.002742	0.062082
O	-0.922068	-1.080043	-0.310876
O	3.218577	-0.412758	0.185662
O	-3.354173	-0.959202	-0.205642
O	2.816577	1.747348	-0.235429
N	-2.083983	1.066610	-1.185754
C	4.646340	-0.188966	0.280159
C	-2.678661	2.398037	-1.090232
C	0.429531	-0.933316	-0.227884
C	5.265621	-0.157643	-1.102602
C	5.193247	-1.312767	1.132360
C	-4.195113	2.398847	-1.080953
C	0.997943	0.283297	-0.183798
C	2.419172	0.606466	-0.087604
C	1.093438	-2.269862	-0.213808
C	-3.659897	-2.049444	0.670518
H	4.818549	0.762681	0.786958
H	-2.303278	2.969437	-1.938380
H	-2.290167	2.880020	-0.193825
H	-2.135401	0.651999	-2.110182
H	4.863049	0.645569	-1.718755
H	5.113534	-1.104193	-1.623749
H	6.339884	0.005782	-1.013045
H	4.738688	-1.323040	2.123210
H	6.266539	-1.176739	1.262963
H	5.033709	-2.286156	0.665811
H	-4.595955	1.893310	-1.960369
H	-4.587491	1.900351	-0.193403
H	-4.572345	3.421859	-1.081224
H	0.377372	1.165778	-0.253228
H	0.392747	-3.039572	-0.530809
H	1.431405	-2.523276	0.792193
H	1.957230	-2.303113	-0.872031
H	-3.617348	-1.741985	1.715921
H	-4.671880	-2.369357	0.436206
H	-2.975478	-2.882430	0.509979

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	1.921803
P2	N7	1.639870
P2	O3	1.643028
P2	O5	1.602945
O3	C10	1.362071
O4	C8	1.448282
O4	C15	1.323835
O5	C17	1.431695
O6	C15	1.217126
N7	C9	1.461323
N7	H21	1.014452
C8	H18	1.091849
C8	C11	1.515427
C8	C12	1.512707
C9	C13	1.516481
C9	H19	1.089388
C9	H20	1.089395
C10	C16	1.492423
C10	C14	1.343571
C11	H24	1.090307
C11	H22	1.089430
C11	H23	1.091184
C12	H27	1.091149
C12	H26	1.089732
C12	H25	1.090189
C13	H29	1.090965
C13	H30	1.090347
C13	H28	1.090694
C14	C15	1.460679
C14	H31	1.081065
C16	H32	1.088077
C16	H34	1.086508
C16	H33	1.091090
C17	H36	1.086902
C17	H37	1.089985
C17	H35	1.090509

Solvation input


CPCM Dielectric	-0.03350491Eh
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	-1488.51891438	Eh
Nuclear Repulsion	1604.71621714	Eh
Electronic Energy	-3093.23513152	Eh
One Electron Energy	-5235.07583712	Eh
Two Electron Energy	2141.84070559	Eh
Potential Energy	-2972.25956737	Eh
Kinetic Energy	1483.74065298	Eh
Virial Ratio	2.00322042
Dispersion correction	-0.016946208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.30838	-11.74232	-0.43394
y	-4.78495	2.63497	-2.14997
z	-5.41595	3.96687	-1.44909
μ [Debye]			6.68186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51891438	Eh
Final Single Point Energy	-1488.53586059
CPCM Dielectric	-0.03350491	Eh
Nuclear Repulsion	1604.71621714	Eh
Dispersion correction	-0.016946208	Eh

Report data

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