Pyraclofos_CONF389_octanol

Title:	Pyraclofos_CONF389_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393634
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_CONF389_octanol
Cl	-6.832144	-1.041058	1.319030
S	3.583214	-0.706649	-0.292209
P	2.724360	1.133466	0.121652
O	1.731370	1.484471	-1.112533
O	3.826966	2.205096	-0.267406
O	2.105179	1.217389	1.462870
N	-1.453070	0.057307	-0.843946
N	-1.012942	-0.612680	-1.909350
C	2.907057	-1.752287	1.055292
C	1.493323	-2.249391	0.820252
C	0.549649	0.803866	-1.186336
C	-2.736573	-0.200417	-0.326689
C	-0.541055	0.934467	-0.367070
C	0.207334	-0.174434	-2.131973
C	1.357503	-3.175350	-0.375934
C	5.001872	2.378622	0.556475
C	-3.733460	-0.684026	-1.164924
C	-3.002795	0.021672	1.018245
C	-4.994204	-0.946579	-0.656635
C	-4.267383	-0.227071	1.525034
C	5.615356	3.713784	0.228761
C	-5.254973	-0.713773	0.684631
H	2.996370	-1.202369	1.989952
H	3.607922	-2.588092	1.105770
H	1.193124	-2.781147	1.728191
H	0.809508	-1.402700	0.728561
H	-0.730080	1.586735	0.468858
H	1.965077	-4.073691	-0.249474
H	1.670379	-2.692149	-1.302635
H	0.322690	-3.492710	-0.507692
H	0.799272	-0.559353	-2.948333
H	5.698440	1.564135	0.348735
H	4.725980	2.330331	1.611916
H	-3.534977	-0.856014	-2.213479
H	-2.230213	0.371046	1.690136
H	-5.767190	-1.322605	-1.312907
H	-4.466148	-0.053781	2.573792
H	5.911244	3.775358	-0.818708
H	4.931704	4.533652	0.449555
H	6.509666	3.850973	0.837060

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	1.731198
S2	P3	2.072422
S2	C9	1.834750
P3	O6	1.479626
P3	O5	1.586032
P3	O4	1.622482
O4	C11	1.365699
O5	C16	1.445439
N7	C12	1.407607
N7	C13	1.352254
N7	N8	1.333297
N8	C14	1.315558
C9	H23	1.088107
C9	C10	1.516905
C9	H24	1.091939
C10	H25	1.094183
C10	C15	1.518785
C10	H26	1.092198
C11	C14	1.403025
C11	C13	1.370361
C12	C18	1.388901
C12	C17	1.389352
C13	H27	1.077014
C14	H31	1.079350
C15	H28	1.091858
C15	H29	1.090940
C15	H30	1.090374
C16	H32	1.091674
C16	H33	1.091973
C16	C21	1.505462
C17	C19	1.384474
C17	H34	1.080945
C18	C20	1.384879
C18	H35	1.081842
C19	C22	1.386071
C19	H36	1.081479
C20	H37	1.081402
C20	C22	1.385096
C21	H38	1.090198
C21	H40	1.090247
C21	H39	1.090098

Solvation input


CPCM Dielectric	-0.02675803Eh
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	-2079.47708086	Eh
Nuclear Repulsion	2276.38542323	Eh
Electronic Energy	-4355.86250409	Eh
One Electron Energy	-7384.11501422	Eh
Two Electron Energy	3028.25251013	Eh
Potential Energy	-4153.01331364	Eh
Kinetic Energy	2073.53623278	Eh
Virial Ratio	2.00286508
Dispersion correction	-0.020171023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.41429	-29.09164	1.32265
y	-3.00085	2.80991	-0.19094
z	1.86207	-1.30018	0.56189
μ [Debye]			3.68481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47708086	Eh
Final Single Point Energy	-2079.49725188
CPCM Dielectric	-0.02675803	Eh
Nuclear Repulsion	2276.38542323	Eh
Dispersion correction	-0.020171023	Eh

Report data

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