Propetamphos_CONF236_octanol

Title:	Propetamphos_CONF236_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394835
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_CONF236_octanol
S	-1.892584	-0.115877	2.357025
P	-2.141078	0.017892	0.456900
O	-1.005775	-0.752377	-0.452035
O	3.155287	-0.361438	-0.024717
O	-3.410140	-0.738756	-0.160931
O	2.811042	1.732983	0.681790
N	-2.224146	1.537473	-0.130385
C	4.591476	-0.227342	0.055159
C	-2.443898	1.911749	-1.523623
C	0.346054	-0.630467	-0.421034
C	5.123728	0.465194	-1.183707
C	5.134012	-1.632358	0.206647
C	-3.884192	2.281570	-1.821597
C	0.946514	0.421649	0.160178
C	2.381910	0.668158	0.288854
C	0.980540	-1.790075	-1.116745
C	-3.651780	-2.121174	0.107277
H	4.843529	0.355015	0.944635
H	-2.121770	1.091231	-2.165144
H	-1.784065	2.750779	-1.749995
H	-2.366696	2.265697	0.555590
H	4.740084	1.479760	-1.288960
H	4.872903	-0.094832	-2.086583
H	6.210891	0.531870	-1.124549
H	4.897227	-2.251138	-0.660834
H	4.738693	-2.120515	1.098367
H	6.219166	-1.596900	0.304119
H	-3.982401	2.606438	-2.858318
H	-4.554785	1.436094	-1.668671
H	-4.221047	3.101852	-1.185778
H	0.348186	1.216729	0.583968
H	1.376744	-2.506423	-0.394824
H	1.799031	-1.483798	-1.762287
H	0.241954	-2.309020	-1.725322
H	-4.682507	-2.323832	-0.174258
H	-2.989934	-2.758192	-0.481024
H	-3.524253	-2.349064	1.166841

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	1.920968
P2	O5	1.601484
P2	O3	1.645719
P2	N7	1.631236
O3	C10	1.357669
O4	C8	1.444646
O4	C15	1.325333
O5	C17	1.428777
O6	C15	1.213427
N7	C9	1.459276
N7	H21	1.010541
C8	C12	1.513725
C8	C11	1.515812
C8	H18	1.092629
C9	H19	1.090213
C9	C13	1.516576
C9	H20	1.091144
C10	C16	1.493746
C10	C14	1.343617
C11	H23	1.091663
C11	H24	1.090811
C11	H22	1.089773
C12	H27	1.090100
C12	H26	1.090752
C12	H25	1.091549
C13	H28	1.090860
C13	H29	1.089913
C13	H30	1.091146
C14	C15	1.462083
C14	H31	1.081548
C16	H33	1.086489
C16	H32	1.091468
C16	H34	1.088659
C17	H37	1.091271
C17	H35	1.087534
C17	H36	1.090839

Solvation input


CPCM Dielectric	-0.02743177Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52969622	Eh
Nuclear Repulsion	1605.75760333	Eh
Electronic Energy	-3094.28729955	Eh
One Electron Energy	-5236.89079256	Eh
Two Electron Energy	2142.60349301	Eh
Potential Energy	-2972.27183175	Eh
Kinetic Energy	1483.74213553	Eh
Virial Ratio	2.00322668
Dispersion correction	-0.017154788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.97785	-12.40743	-0.42958
y	-3.13997	2.04998	-1.09000
z	-14.92773	12.61195	-2.31578
μ [Debye]			6.59667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52969622	Eh
Final Single Point Energy	-1488.54685101
CPCM Dielectric	-0.02743177	Eh
Nuclear Repulsion	1605.75760333	Eh
Dispersion correction	-0.017154788	Eh

Report data

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