Propetamphos_CONF243_water

Title:	Propetamphos_CONF243_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394615
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_CONF243_water
S	-1.976135	-1.576867	-1.592106
P	-1.989127	-0.135839	-0.315841
O	-1.045511	-0.376465	0.996339
O	3.361831	0.493947	-0.015666
O	-1.362828	1.261376	-0.799392
O	3.107917	-1.613298	0.695289
N	-3.463514	0.225464	0.296823
C	4.788775	0.329351	-0.188182
C	-3.694330	1.237730	1.325976
C	0.223240	-0.915157	0.935065
C	5.497890	0.533710	1.136059
C	5.211503	1.342644	-1.229580
C	-5.039336	1.907583	1.136365
C	1.227620	-0.128695	0.528290
C	2.636036	-0.528127	0.428386
C	0.241633	-2.323323	1.397450
C	-1.837812	1.876210	-2.000149
H	4.985024	-0.676570	-0.565098
H	-2.902348	1.983583	1.268194
H	-3.633604	0.789880	2.320610
H	-4.135510	-0.530294	0.279747
H	6.572892	0.423416	0.992291
H	5.190809	-0.193971	1.886691
H	5.313635	1.535114	1.528154
H	5.026084	2.364722	-0.895848
H	4.693634	1.185812	-2.176123
H	6.280179	1.242110	-1.417183
H	-5.094656	2.416092	0.173746
H	-5.853843	1.183552	1.187268
H	-5.202948	2.646221	1.920942
H	1.007487	0.893778	0.251799
H	-0.244878	-2.395950	2.371592
H	1.240568	-2.733023	1.473971
H	-0.338752	-2.937034	0.704046
H	-1.184424	2.721488	-2.200379
H	-1.793060	1.184426	-2.842228
H	-2.860519	2.234435	-1.879707

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	1.924989
P2	N7	1.636983
P2	O3	1.634053
P2	O5	1.605703
O3	C10	1.379736
O4	C8	1.446728
O4	C15	1.329886
O5	C17	1.430192
O6	C15	1.213056
N7	C9	1.461887
N7	H21	1.011455
C8	H18	1.091997
C8	C12	1.513265
C8	C11	1.515988
C9	C13	1.514495
C9	H19	1.089436
C9	H20	1.092499
C10	C16	1.482252
C10	C14	1.338943
C11	H22	1.090167
C11	H24	1.091100
C11	H23	1.089618
C12	H27	1.089665
C12	H25	1.091055
C12	H26	1.090288
C13	H28	1.090081
C13	H30	1.089916
C13	H29	1.090978
C14	C15	1.467366
C14	H31	1.081830
C16	H32	1.091293
C16	H33	1.082396
C16	H34	1.092839
C17	H37	1.090303
C17	H35	1.086970
C17	H36	1.090718

Solvation input


CPCM Dielectric	-0.02941087Eh
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	-1488.52281029	Eh
Nuclear Repulsion	1586.41921425	Eh
Electronic Energy	-3074.94202455	Eh
One Electron Energy	-5198.65551724	Eh
Two Electron Energy	2123.71349269	Eh
Potential Energy	-2972.25540028	Eh
Kinetic Energy	1483.73258998	Eh
Virial Ratio	2.00322849
Dispersion correction	-0.016032262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.88153	-9.03545	-1.15391
y	12.79831	-10.57700	2.22132
z	4.23496	-3.58764	0.64732
μ [Debye]			6.57181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52281029	Eh
Final Single Point Energy	-1488.53884256
CPCM Dielectric	-0.02941087	Eh
Nuclear Repulsion	1586.41921425	Eh
Dispersion correction	-0.016032262	Eh

Report data

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