Propetamphos_CONF95_octanol

Title:	Propetamphos_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394699
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_CONF95_octanol
S	-1.382787	1.114686	1.543567
P	-2.095444	0.017800	0.131813
O	-1.061476	-0.344199	-1.081041
O	3.310978	0.404127	0.058679
O	-2.514035	-1.480478	0.521706
O	3.013201	-1.745880	-0.486184
N	-3.405630	0.642169	-0.630773
C	4.712640	0.218539	0.344866
C	-3.607256	2.069235	-0.848514
C	0.165458	-0.947619	-0.933405
C	4.888089	-0.348362	1.740699
C	5.350352	1.582882	0.191695
C	-2.736879	2.656441	-1.944227
C	1.184834	-0.185559	-0.520935
C	2.570996	-0.629612	-0.328596
C	0.153617	-2.374736	-1.341218
C	-3.373688	-1.723608	1.635518
H	5.139842	-0.467081	-0.391101
H	-3.429079	2.585500	0.094956
H	-4.662409	2.208888	-1.084705
H	-3.846315	0.039895	-1.316520
H	4.432036	-1.332473	1.847022
H	4.455143	0.316078	2.490815
H	5.950678	-0.454522	1.962089
H	4.931680	2.301527	0.898740
H	5.219083	1.975315	-0.817483
H	6.421016	1.512707	0.382788
H	-1.677933	2.594752	-1.687437
H	-2.886939	2.137658	-2.892322
H	-2.978244	3.709289	-2.097519
H	0.987573	0.855437	-0.301269
H	1.143210	-2.815736	-1.340842
H	-0.269631	-2.468237	-2.343598
H	-0.484513	-2.954604	-0.670910
H	-3.005504	-1.232891	2.537893
H	-4.389292	-1.382637	1.429859
H	-3.384606	-2.799220	1.797686

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	1.924601
P2	N7	1.639500
P2	O5	1.603768
P2	O3	1.634365
O3	C10	1.375238
O4	C8	1.442568
O4	C15	1.328974
O5	C17	1.427828
O6	C15	1.210964
N7	C9	1.457594
N7	H21	1.013502
C8	C12	1.513793
C8	H18	1.092805
C8	C11	1.516743
C9	H20	1.090246
C9	H19	1.090143
C9	C13	1.517549
C10	C14	1.337907
C10	C16	1.484289
C11	H24	1.090586
C11	H22	1.089846
C11	H23	1.091603
C12	H26	1.090722
C12	H25	1.091627
C12	H27	1.089845
C13	H28	1.091381
C13	H30	1.090983
C13	H29	1.091118
C14	H31	1.082053
C14	C15	1.468204
C16	H33	1.092084
C16	H32	1.083409
C16	H34	1.092140
C17	H35	1.091166
C17	H36	1.090875
C17	H37	1.087823

Solvation input


CPCM Dielectric	-0.02465315Eh
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	-1488.52942927	Eh
Nuclear Repulsion	1598.51150489	Eh
Electronic Energy	-3087.04093416	Eh
One Electron Energy	-5223.02527543	Eh
Two Electron Energy	2135.98434127	Eh
Potential Energy	-2972.27811753	Eh
Kinetic Energy	1483.74868826	Eh
Virial Ratio	2.00322207
Dispersion correction	-0.016169906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.70823	-10.36355	-1.65532
y	3.79213	-3.80512	-0.01299
z	-1.80344	0.99446	-0.80898
μ [Debye]			4.68319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52942927	Eh
Final Single Point Energy	-1488.54559918
CPCM Dielectric	-0.02465315	Eh
Nuclear Repulsion	1598.51150489	Eh
Dispersion correction	-0.016169906	Eh

Report data

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