Pyraclofos_CONF689_octanol

Title:	Pyraclofos_CONF689_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393595
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_CONF689_octanol
Cl	-6.757551	-1.238248	-1.070708
S	2.540297	1.067363	-1.698271
P	3.022295	0.673840	0.269034
O	1.835622	1.420260	1.102163
O	4.225708	1.665886	0.555187
O	3.205327	-0.750048	0.627061
N	-1.367003	0.019392	0.973448
N	-0.893599	-0.650600	2.025755
C	2.959113	-0.508853	-2.547608
C	1.735780	-1.329437	-2.915448
C	0.653209	0.750503	1.243331
C	-2.656408	-0.261546	0.485901
C	-0.462686	0.886828	0.461753
C	0.335493	-0.221631	2.204644
C	0.981082	-1.920855	-1.738432
C	4.873340	1.689029	1.853743
C	-3.614806	-0.792359	1.341164
C	-2.965653	-0.029118	-0.848412
C	-4.877062	-1.095161	0.860966
C	-4.232679	-0.318628	-1.326719
C	6.107252	0.823385	1.854249
C	-5.180003	-0.854787	-0.470066
H	3.657506	-1.072861	-1.931017
H	3.496933	-0.199709	-3.443587
H	1.062844	-0.724741	-3.528418
H	2.090714	-2.136698	-3.563230
H	-0.668395	1.533172	-0.374916
H	0.144090	-2.526289	-2.088040
H	0.570535	-1.147535	-1.088626
H	1.621424	-2.561977	-1.131547
H	0.952475	-0.610412	3.000574
H	4.177873	1.383370	2.638644
H	5.124479	2.734127	2.029639
H	-3.381556	-0.974197	2.380827
H	-2.224491	0.357338	-1.535248
H	-5.618404	-1.511191	1.529643
H	-4.464686	-0.139224	-2.367628
H	5.863469	-0.227803	1.701827
H	6.813657	1.134682	1.084374
H	6.605530	0.914149	2.820376

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	1.731032
S2	P3	2.063364
S2	C9	1.838814
P3	O5	1.585636
P3	O4	1.630779
P3	O6	1.479575
O4	C11	1.366237
O5	C16	1.451279
N7	C13	1.353538
N7	C12	1.406838
N7	N8	1.334298
N8	C14	1.314033
C9	H23	1.089056
C9	H24	1.089770
C9	C10	1.518291
C10	C15	1.518127
C10	H26	1.094198
C10	H25	1.092809
C11	C13	1.369186
C11	C14	1.403606
C12	C18	1.389261
C12	C17	1.389879
C13	H27	1.077076
C14	H31	1.079501
C15	H30	1.090589
C15	H29	1.090330
C15	H28	1.090565
C16	C21	1.507275
C16	H33	1.089146
C16	H32	1.092324
C17	H34	1.080912
C17	C19	1.384041
C18	C20	1.384900
C18	H35	1.081856
C19	C22	1.386073
C19	H36	1.081572
C20	H37	1.081436
C20	C22	1.385187
C21	H40	1.090835
C21	H39	1.090239
C21	H38	1.089798

Solvation input


CPCM Dielectric	-0.02907508Eh
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	-2079.47399033	Eh
Nuclear Repulsion	2279.13985827	Eh
Electronic Energy	-4358.61384860	Eh
One Electron Energy	-7389.78366442	Eh
Two Electron Energy	3031.16981581	Eh
Potential Energy	-4153.01016101	Eh
Kinetic Energy	2073.53617068	Eh
Virial Ratio	2.00286362
Dispersion correction	-0.020175861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.57068	-29.80751	0.76317
y	-4.18276	5.13190	0.94914
z	-2.17252	1.36379	-0.80873
μ [Debye]			3.71602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47399033	Eh
Final Single Point Energy	-2079.49416619
CPCM Dielectric	-0.02907508	Eh
Nuclear Repulsion	2279.13985827	Eh
Dispersion correction	-0.020175861	Eh

Report data

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