Propetamphos_CONF153_water

Title:	Propetamphos_CONF153_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394661
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_CONF153_water
S	-1.489459	-0.140680	2.410997
P	-1.985256	-0.242086	0.556406
O	-1.159796	-1.343966	-0.341158
O	3.012779	0.641337	0.113027
O	-3.393152	-0.926354	0.215252
O	3.081728	-1.143814	-1.232419
N	-1.960582	1.188666	-0.242803
C	4.436229	0.860877	-0.011970
C	-2.140057	1.288371	-1.690742
C	0.157632	-1.357280	-0.670641
C	5.185483	-0.033775	0.955816
C	4.664669	2.330600	0.265693
C	-2.758917	2.616640	-2.070038
C	1.021824	-0.432729	-0.215830
C	2.452246	-0.387426	-0.521149
C	0.423663	-2.515997	-1.562784
C	-4.582449	-0.393926	0.805341
H	4.740878	0.637492	-1.036543
H	-2.788500	0.476827	-2.019403
H	-1.182720	1.158439	-2.202020
H	-1.394877	1.917645	0.171642
H	4.896270	0.174197	1.987103
H	6.256318	0.149781	0.865614
H	5.016483	-1.091524	0.756044
H	4.366992	2.599456	1.280323
H	4.118000	2.960748	-0.436111
H	5.724900	2.558311	0.157570
H	-2.134700	3.451767	-1.748618
H	-2.865383	2.680060	-3.152960
H	-3.746526	2.735190	-1.624285
H	0.678928	0.346505	0.451543
H	0.117623	-3.438124	-1.065393
H	1.464952	-2.600555	-1.842412
H	-0.176508	-2.426109	-2.470185
H	-4.778096	0.618847	0.451216
H	-5.399869	-1.042860	0.501196
H	-4.514820	-0.390258	1.893983

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	1.922396
P2	O3	1.643516
P2	O5	1.602117
P2	N7	1.639023
O3	C10	1.358070
O4	C8	1.445694
O4	C15	1.332190
O5	C17	1.430424
O6	C15	1.214197
N7	C9	1.462423
N7	H21	1.011532
C8	H18	1.091999
C8	C12	1.513066
C8	C11	1.516045
C9	C13	1.513655
C9	H20	1.093061
C9	H19	1.089541
C10	C16	1.486377
C10	C14	1.344796
C11	H22	1.091077
C11	H23	1.090191
C11	H24	1.089634
C12	H27	1.089786
C12	H25	1.091040
C12	H26	1.090166
C13	H28	1.091052
C13	H29	1.089990
C13	H30	1.090010
C14	C15	1.463345
C14	H31	1.081744
C16	H32	1.091502
C16	H33	1.081492
C16	H34	1.091633
C17	H35	1.090592
C17	H36	1.087104
C17	H37	1.090747

Solvation input


CPCM Dielectric	-0.03182311Eh
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	-1488.52365433	Eh
Nuclear Repulsion	1601.81337520	Eh
Electronic Energy	-3090.33702952	Eh
One Electron Energy	-5228.89663905	Eh
Two Electron Energy	2138.55960953	Eh
Potential Energy	-2972.26405150	Eh
Kinetic Energy	1483.74039718	Eh
Virial Ratio	2.00322378
Dispersion correction	-0.016506694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.52785	-10.57601	-1.04817
y	11.23408	-9.48254	1.75154
z	-9.45093	8.06241	-1.38852
μ [Debye]			6.27496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52365433	Eh
Final Single Point Energy	-1488.54016102
CPCM Dielectric	-0.03182311	Eh
Nuclear Repulsion	1601.8133752	Eh
Dispersion correction	-0.016506694	Eh

Report data

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