Pyraclofos_CONF276_octanol

Title:	Pyraclofos_CONF276_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393653
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_CONF276_octanol
Cl	-7.006326	-0.616957	1.353059
S	3.875665	-0.605546	-0.807081
P	2.711852	1.039815	-0.321313
O	1.590560	1.184212	-1.484576
O	3.567573	2.291920	-0.785569
O	2.174250	1.004974	1.055826
N	-1.533482	-0.240998	-0.824405
N	-1.081429	-1.139851	-1.699852
C	3.548631	-1.739283	0.592913
C	2.222871	-2.470524	0.503840
C	0.445129	0.450019	-1.367599
C	-2.829214	-0.358434	-0.286895
C	-0.640287	0.746992	-0.588659
C	0.124440	-0.739369	-2.040241
C	2.086376	-3.486722	1.627936
C	4.743554	2.706112	-0.055656
C	-3.805748	-1.059249	-0.984200
C	-3.136209	0.237649	0.930046
C	-5.089371	-1.149318	-0.472910
C	-4.423249	0.160653	1.435163
C	4.397721	3.680717	1.041914
C	-5.394370	-0.529640	0.728687
H	3.653117	-1.184972	1.524597
H	4.381343	-2.444002	0.542644
H	1.400485	-1.753663	0.552697
H	2.146489	-2.972520	-0.463149
H	-0.833234	1.582271	0.063607
H	2.126520	-3.008636	2.608198
H	2.881703	-4.233468	1.589204
H	1.135266	-4.015460	1.557716
H	0.722568	-1.299966	-2.742317
H	5.391565	3.166463	-0.799814
H	5.269782	1.833389	0.339882
H	-3.574514	-1.527383	-1.930742
H	-2.381876	0.758848	1.504215
H	-5.846961	-1.690610	-1.023181
H	-4.655278	0.632280	2.380359
H	3.790252	3.220432	1.820581
H	5.319884	4.034093	1.505161
H	3.867167	4.549404	0.651622

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	1.730857
S2	C9	1.830927
S2	P3	2.073076
P3	O4	1.622137
P3	O6	1.478764
P3	O5	1.586051
O4	C11	1.365553
O5	C16	1.444735
N7	C13	1.352589
N7	C12	1.407704
N7	N8	1.333678
N8	C14	1.315435
C9	H23	1.089134
C9	C10	1.516670
C9	H24	1.092046
C10	H26	1.092200
C10	C15	1.521473
C10	H25	1.092060
C11	C13	1.368601
C11	C14	1.403543
C12	C18	1.389427
C12	C17	1.389602
C13	H27	1.077205
C14	H31	1.079322
C15	H29	1.091639
C15	H28	1.091371
C15	H30	1.090461
C16	H33	1.093166
C16	H32	1.088858
C16	C21	1.508017
C17	C19	1.384636
C17	H34	1.081000
C18	H35	1.081821
C18	C20	1.384754
C19	C22	1.385951
C19	H36	1.081544
C20	C22	1.385167
C20	H37	1.081511
C21	H39	1.090806
C21	H40	1.090153
C21	H38	1.089589

Solvation input


CPCM Dielectric	-0.02705107Eh
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	-2079.47641503	Eh
Nuclear Repulsion	2250.63532826	Eh
Electronic Energy	-4330.11174329	Eh
One Electron Energy	-7332.78138195	Eh
Two Electron Energy	3002.66963866	Eh
Potential Energy	-4153.01334791	Eh
Kinetic Energy	2073.53693288	Eh
Virial Ratio	2.00286442
Dispersion correction	-0.018914633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.34496	-29.87524	1.46973
y	-3.95617	4.11266	0.15649
z	8.36297	-7.93526	0.42770
μ [Debye]			3.91100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47641503	Eh
Final Single Point Energy	-2079.49532966
CPCM Dielectric	-0.02705107	Eh
Nuclear Repulsion	2250.63532826	Eh
Dispersion correction	-0.018914633	Eh

Report data

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