Pyraclofos_CONF676_octanol

Title:	Pyraclofos_CONF676_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393597
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_CONF676_octanol
Cl	-7.056051	-0.502692	1.216927
S	4.577792	-0.494822	-0.698458
P	2.803137	0.162449	0.108841
O	1.845934	0.183429	-1.207616
O	3.141966	1.693314	0.369136
O	2.218701	-0.581309	1.247456
N	-1.568412	0.679039	-0.598733
N	-1.312590	1.786229	-1.296832
C	4.131071	-2.205654	-1.193765
C	4.224651	-3.218178	-0.067942
C	0.543893	0.573642	-1.062988
C	-2.874478	0.411290	-0.150371
C	-0.470147	-0.094000	-0.429590
C	-0.030517	1.743290	-1.584192
C	3.918502	-4.619765	-0.576111
C	2.897930	2.339121	1.639636
C	-3.079244	-0.377399	0.974726
C	-3.960147	0.934729	-0.842144
C	-4.367509	-0.663855	1.394519
C	-5.247834	0.661282	-0.415149
C	1.472168	2.814992	1.755440
C	-5.444984	-0.143115	0.696442
H	4.842948	-2.440219	-1.987300
H	3.142300	-2.196887	-1.653506
H	5.226734	-3.189727	0.365119
H	3.528586	-2.952147	0.728934
H	-0.488900	-1.045371	0.075263
H	2.910459	-4.683751	-0.989913
H	3.989490	-5.350227	0.230479
H	4.617460	-4.923815	-1.357479
H	0.443179	2.532034	-2.148719
H	3.593051	3.176983	1.664477
H	3.159626	1.666911	2.458262
H	-2.244081	-0.765152	1.542952
H	-3.806607	1.548701	-1.718401
H	-4.520712	-1.280369	2.269713
H	-6.089642	1.067744	-0.959083
H	1.355322	3.363712	2.691027
H	1.207103	3.487256	0.938982
H	0.764736	1.984904	1.768971

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	1.730820
S2	P3	2.057459
S2	C9	1.836256
P3	O6	1.480265
P3	O5	1.589373
P3	O4	1.627801
O4	C11	1.366929
O5	C16	1.445957
N7	N8	1.333663
N7	C12	1.406601
N7	C13	1.353656
N8	C14	1.314584
C9	H24	1.090462
C9	H23	1.091553
C9	C10	1.517050
C10	C15	1.521975
C10	H25	1.092026
C10	H26	1.091004
C11	C13	1.369385
C11	C14	1.403452
C12	C17	1.389173
C12	C18	1.389682
C13	H27	1.077188
C14	H31	1.079442
C15	H29	1.090505
C15	H30	1.091570
C15	H28	1.091548
C16	H33	1.091100
C16	C21	1.507535
C16	H32	1.088955
C17	C19	1.384886
C17	H34	1.082003
C18	C20	1.383920
C18	H35	1.080908
C19	H36	1.081446
C19	C22	1.385436
C20	H37	1.081534
C20	C22	1.386202
C21	H38	1.090903
C21	H40	1.090729
C21	H39	1.090322

Solvation input


CPCM Dielectric	-0.02711323Eh
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	-2079.47529170	Eh
Nuclear Repulsion	2236.34039070	Eh
Electronic Energy	-4315.81568240	Eh
One Electron Energy	-7303.95988201	Eh
Two Electron Energy	2988.14419961	Eh
Potential Energy	-4153.00542827	Eh
Kinetic Energy	2073.53013657	Eh
Virial Ratio	2.00286717
Dispersion correction	-0.018711787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.00533	-27.26836	0.73697
y	-8.57593	8.14753	-0.42839
z	1.56686	-1.62564	-0.05879
μ [Debye]			2.17186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.4752917	Eh
Final Single Point Energy	-2079.49400349
CPCM Dielectric	-0.02711323	Eh
Nuclear Repulsion	2236.3403907	Eh
Dispersion correction	-0.018711787	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License