Propetamphos_CONF90_octanol

Title:	Propetamphos_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394703
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_CONF90_octanol
S	-1.367974	1.712927	0.834841
P	-2.078738	0.107378	0.047585
O	-1.036438	-1.144143	-0.089095
O	3.328426	-0.080459	0.781040
O	-3.218096	-0.650075	0.883812
O	3.104462	-0.769452	-1.336276
N	-2.689506	0.284513	-1.466755
C	4.739210	0.181237	0.621908
C	-3.345324	1.508499	-1.917074
C	0.212895	-1.053113	-0.654745
C	5.531473	-1.098620	0.803483
C	5.089471	1.230348	1.655644
C	-4.721182	1.733922	-1.317831
C	1.216897	-0.677168	0.145449
C	2.623463	-0.533557	-0.250350
C	0.230972	-1.443973	-2.086360
C	-3.047178	-0.956068	2.269005
H	4.914408	0.586031	-0.377804
H	-3.408913	1.449490	-3.003636
H	-2.689888	2.348852	-1.689559
H	-3.038730	-0.563193	-1.898721
H	6.596193	-0.886179	0.699143
H	5.273815	-1.851965	0.059185
H	5.371595	-1.523571	1.796026
H	4.511027	2.143600	1.510500
H	6.144470	1.490990	1.570953
H	4.915746	0.868215	2.670540
H	-5.177966	2.628289	-1.743968
H	-5.385174	0.891701	-1.517699
H	-4.666505	1.874999	-0.237250
H	0.985676	-0.438866	1.175615
H	-0.270023	-2.405804	-2.212337
H	1.235146	-1.519846	-2.485381
H	-0.324767	-0.714161	-2.679777
H	-2.672574	-0.094675	2.824246
H	-4.026014	-1.227438	2.657691
H	-2.364621	-1.795954	2.404581

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	1.924252
P2	N7	1.642449
P2	O5	1.603480
P2	O3	1.634434
O3	C10	1.374438
O4	C15	1.328923
O4	C8	1.443648
O5	C17	1.428847
O6	C15	1.210885
N7	C9	1.459803
N7	H21	1.013488
C8	H18	1.092692
C8	C12	1.513911
C8	C11	1.516141
C9	H20	1.089749
C9	H19	1.090020
C9	C13	1.517529
C10	C16	1.484123
C10	C14	1.337784
C11	H23	1.089906
C11	H22	1.090709
C11	H24	1.091460
C12	H25	1.090731
C12	H26	1.090014
C12	H27	1.091483
C13	H29	1.090949
C13	H30	1.091122
C13	H28	1.090934
C14	C15	1.468233
C14	H31	1.082355
C16	H32	1.091781
C16	H33	1.083208
C16	H34	1.092527
C17	H35	1.091155
C17	H36	1.087584
C17	H37	1.090722

Solvation input


CPCM Dielectric	-0.02470729Eh
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	-1488.52925667	Eh
Nuclear Repulsion	1592.59556600	Eh
Electronic Energy	-3081.12482268	Eh
One Electron Energy	-5211.00912338	Eh
Two Electron Energy	2129.88430070	Eh
Potential Energy	-2972.27636170	Eh
Kinetic Energy	1483.74710502	Eh
Virial Ratio	2.00322302
Dispersion correction	-0.016278293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.63861	-8.73684	-1.09823
y	0.49790	-1.34437	-0.84647
z	-0.66355	0.43896	-0.22459
μ [Debye]			3.57035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52925667	Eh
Final Single Point Energy	-1488.54553497
CPCM Dielectric	-0.02470729	Eh
Nuclear Repulsion	1592.595566	Eh
Dispersion correction	-0.016278293	Eh

Report data

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