Pyraclofos_CONF55_octanol

Title:	Pyraclofos_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393607
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_CONF55_octanol
Cl	-6.699993	-1.880955	0.710774
S	3.437680	-0.248536	-0.840787
P	2.829257	0.858066	0.810209
O	1.731526	1.919714	0.239180
O	4.005099	1.847901	1.175754
O	2.363356	0.052816	1.956310
N	-1.426276	0.541219	-0.371554
N	-1.050271	0.772686	-1.630158
C	2.895740	-1.937418	-0.363457
C	1.438065	-2.228574	-0.662628
C	0.548361	1.416515	-0.217669
C	-2.680486	-0.040274	-0.108021
C	-0.487491	0.917886	0.527060
C	0.150415	1.301923	-1.557771
C	1.099466	-2.199005	-2.142883
C	4.751328	2.617551	0.206236
C	-3.695252	0.058675	-1.052619
C	-2.905925	-0.714105	1.086191
C	-4.930923	-0.512815	-0.803339
C	-4.146725	-1.273528	1.342776
C	6.181658	2.147244	0.168853
C	-5.152263	-1.172442	0.395253
H	3.139296	-2.093769	0.685680
H	3.550478	-2.588468	-0.945899
H	1.227933	-3.223297	-0.259829
H	0.800190	-1.538140	-0.107563
H	-0.618843	0.835838	1.592798
H	1.681555	-2.941107	-2.692911
H	1.303415	-1.224066	-2.586763
H	0.044230	-2.417903	-2.307480
H	0.694510	1.581637	-2.446749
H	4.683517	3.656627	0.526371
H	4.292837	2.556250	-0.783901
H	-3.527936	0.581304	-1.983842
H	-2.121568	-0.826784	1.822932
H	-5.715512	-0.431587	-1.543444
H	-4.314895	-1.795411	2.275112
H	6.745895	2.773471	-0.522908
H	6.652246	2.224737	1.149051
H	6.258652	1.115563	-0.174166

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	1.731188
S2	P3	2.078590
S2	C9	1.836808
P3	O4	1.630394
P3	O5	1.579874
P3	O6	1.476157
O4	C11	1.364478
O5	C16	1.445401
N7	C12	1.407347
N7	C13	1.353035
N7	N8	1.333807
N8	C14	1.314146
C9	C10	1.516276
C9	H23	1.088326
C9	H24	1.091690
C10	C15	1.518775
C10	H25	1.093561
C10	H26	1.091641
C11	C13	1.369760
C11	C14	1.402628
C12	C17	1.389894
C12	C18	1.389609
C13	H27	1.076932
C14	H31	1.079148
C15	H29	1.090473
C15	H28	1.091821
C15	H30	1.090198
C16	H32	1.089387
C16	H33	1.092860
C16	C21	1.506131
C17	H34	1.080885
C17	C19	1.384061
C18	H35	1.081989
C18	C20	1.385054
C19	H36	1.081635
C19	C22	1.385901
C20	H37	1.081616
C20	C22	1.385325
C21	H40	1.089934
C21	H38	1.090439
C21	H39	1.090067

Solvation input


CPCM Dielectric	-0.02843477Eh
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	-2079.47440160	Eh
Nuclear Repulsion	2294.40235282	Eh
Electronic Energy	-4373.87675443	Eh
One Electron Energy	-7419.91040324	Eh
Two Electron Energy	3046.03364882	Eh
Potential Energy	-4153.01754218	Eh
Kinetic Energy	2073.54314058	Eh
Virial Ratio	2.00286045
Dispersion correction	-0.020832638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.84176	-28.76400	1.07776
y	-2.02879	2.22055	0.19176
z	-9.51264	8.56072	-0.95192
μ [Debye]			3.68736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.4744016	Eh
Final Single Point Energy	-2079.49523424
CPCM Dielectric	-0.02843477	Eh
Nuclear Repulsion	2294.40235282	Eh
Dispersion correction	-0.020832638	Eh

Report data

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