Pyraclofos_CONF249_octanol

Title:	Pyraclofos_CONF249_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393660
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_CONF249_octanol
Cl	-7.008519	1.147250	1.219694
S	4.665392	-0.172852	-0.501279
P	2.728353	0.295010	0.015269
O	1.848190	-0.619803	-0.990169
O	2.511460	1.720609	-0.653852
O	2.382514	0.149324	1.445832
N	-1.626282	-0.597979	-0.477989
N	-1.489058	-1.743067	-1.141716
C	5.029317	-1.510651	0.699457
C	4.240163	-2.790616	0.493773
C	0.499950	-0.774660	-0.867464
C	-2.903779	-0.173915	-0.068027
C	-0.439954	0.035461	-0.288039
C	-0.205105	-1.871876	-1.385348
C	4.394234	-3.406226	-0.885640
C	2.997785	2.925624	-0.018135
C	-3.048126	0.878770	0.828182
C	-4.032839	-0.816824	-0.564977
C	-4.310975	1.289813	1.221426
C	-5.294193	-0.413022	-0.164491
C	1.909209	3.597047	0.779846
C	-5.429070	0.640704	0.724908
H	4.897726	-1.111806	1.704071
H	6.097274	-1.688489	0.559106
H	4.595901	-3.494111	1.252034
H	3.184811	-2.621688	0.719645
H	-0.353971	0.987712	0.207738
H	3.875122	-4.363537	-0.939943
H	5.444001	-3.585579	-1.126076
H	3.979917	-2.766276	-1.665515
H	0.182248	-2.727121	-1.917945
H	3.338533	3.563718	-0.832390
H	3.865350	2.705060	0.608912
H	-2.189503	1.388531	1.243227
H	-3.935795	-1.634166	-1.264608
H	-4.410379	2.109650	1.919717
H	-6.165092	-0.921673	-0.555168
H	2.294636	4.532157	1.188272
H	1.046577	3.837243	0.157663
H	1.579757	2.980256	1.616001

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	1.730913
S2	P3	2.058601
S2	C9	1.834098
P3	O4	1.619406
P3	O6	1.478966
P3	O5	1.589685
O4	C11	1.362640
O5	C16	1.446620
N7	C13	1.358198
N7	C12	1.407088
N7	N8	1.330635
N8	C14	1.313196
C9	H23	1.088872
C9	C10	1.517689
C9	H24	1.091722
C10	H26	1.092393
C10	H25	1.093807
C10	C15	1.518385
C11	C13	1.369470
C11	C14	1.403278
C12	C18	1.391067
C12	C17	1.390026
C13	H27	1.077019
C14	H31	1.079419
C15	H29	1.091782
C15	H30	1.090596
C15	H28	1.090353
C16	H32	1.089167
C16	H33	1.092934
C16	C21	1.507508
C17	H34	1.081366
C17	C19	1.385058
C18	C20	1.383640
C18	H35	1.080254
C19	H36	1.081492
C19	C22	1.384922
C20	H37	1.081582
C20	C22	1.385482
C21	H38	1.090778
C21	H39	1.090385
C21	H40	1.090011

Solvation input


CPCM Dielectric	-0.02822117Eh
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	-2079.47507441	Eh
Nuclear Repulsion	2241.81806670	Eh
Electronic Energy	-4321.29314112	Eh
One Electron Energy	-7314.89592301	Eh
Two Electron Energy	2993.60278189	Eh
Potential Energy	-4153.00408798	Eh
Kinetic Energy	2073.52901356	Eh
Virial Ratio	2.00286760
Dispersion correction	-0.018633630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.62785	-31.01187	1.61598
y	-4.42662	5.30061	0.87400
z	0.61143	-0.60572	0.00571
μ [Debye]			4.66979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47507441	Eh
Final Single Point Energy	-2079.49370804
CPCM Dielectric	-0.02822117	Eh
Nuclear Repulsion	2241.8180667	Eh
Dispersion correction	-0.018633630	Eh

Report data

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