Pyraclofos_CONF167_octanol

Title:	Pyraclofos_CONF167_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393677
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Pyraclofos_CONF167_octanol
Cl	-7.372338	0.091711	-0.632368
S	2.466069	-0.520241	-1.468751
P	2.953745	-0.130514	0.506666
O	1.718350	0.815560	0.967518
O	4.157247	0.895088	0.581121
O	3.201389	-1.329159	1.331945
N	-1.668063	-0.040733	0.909551
N	-1.267715	-0.881746	1.863424
C	3.466657	-2.032113	-1.750845
C	4.969705	-1.823919	-1.738976
C	0.463637	0.297419	1.109143
C	-3.025174	-0.001612	0.534898
C	-0.644381	0.695552	0.413719
C	0.024046	-0.692091	2.004243
C	5.471965	-0.828329	-2.769115
C	4.228700	2.144876	-0.136474
C	-3.931940	-0.861203	1.146534
C	-3.468844	0.888191	-0.436744
C	-5.268344	-0.831686	0.788129
C	-4.805965	0.916834	-0.796449
C	3.870628	3.309124	0.752156
C	-5.701198	0.056949	-0.182568
H	3.131866	-2.374301	-2.731832
H	3.156830	-2.782056	-1.024685
H	5.302484	-1.536338	-0.738989
H	5.416495	-2.804234	-1.929425
H	-0.752012	1.431603	-0.364641
H	5.152260	-1.103406	-3.776281
H	6.561536	-0.790027	-2.767804
H	5.109374	0.181426	-2.571518
H	0.592184	-1.252291	2.730510
H	3.592010	2.114754	-1.024051
H	5.259823	2.223636	-0.478592
H	-3.602429	-1.556850	1.904300
H	-2.793401	1.571907	-0.931614
H	-5.963578	-1.504531	1.271496
H	-5.137808	1.613318	-1.554261
H	4.030884	4.235396	0.199069
H	2.827601	3.287113	1.064504
H	4.501017	3.341125	1.641032

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.730964
S2	P3	2.071711
S2	C9	1.834805
P3	O5	1.582978
P3	O6	1.476199
P3	O4	1.622850
O4	C11	1.364856
O5	C16	1.442920
N7	C12	1.408420
N7	N8	1.333212
N7	C13	1.354950
N8	C14	1.313181
C9	C10	1.517445
C9	H24	1.088906
C9	H23	1.091565
C10	H25	1.092437
C10	H26	1.094034
C10	C15	1.518108
C11	C13	1.367417
C11	C14	1.404840
C12	C17	1.391122
C12	C18	1.390209
C13	H27	1.076661
C14	H31	1.078920
C15	H29	1.090245
C15	H28	1.091908
C15	H30	1.090927
C16	H32	1.092737
C16	H33	1.089249
C16	C21	1.507764
C17	C19	1.383944
C17	H34	1.080144
C18	C20	1.384955
C18	H35	1.081012
C19	C22	1.385383
C19	H36	1.081533
C20	C22	1.384808
C20	H37	1.081429
C21	H39	1.089014
C21	H38	1.090673
C21	H40	1.090190

Solvation input


CPCM Dielectric	-0.03065280Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2079.47536699	Eh
Nuclear Repulsion	2232.53959927	Eh
Electronic Energy	-4312.01496626	Eh
One Electron Energy	-7296.16268872	Eh
Two Electron Energy	2984.14772246	Eh
Potential Energy	-4153.00567109	Eh
Kinetic Energy	2073.53030410	Eh
Virial Ratio	2.00286712
Dispersion correction	-0.018618491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.53185	-40.71686	0.81498
y	4.24675	-2.60282	1.64393
z	-10.19334	8.01514	-2.17820
μ [Debye]			7.23910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47536699	Eh
Final Single Point Energy	-2079.49398548
CPCM Dielectric	-0.0306528	Eh
Nuclear Repulsion	2232.53959927	Eh
Dispersion correction	-0.018618491	Eh

Report data

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