Pyraclofos_CONF675_octanol

Title:	Pyraclofos_CONF675_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393598
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_CONF675_octanol
Cl	-7.001590	-0.652700	1.160153
S	4.551035	-0.536966	-0.734307
P	2.840215	0.208227	0.130244
O	1.906919	0.467740	-1.179952
O	3.341322	1.650420	0.568796
O	2.163427	-0.596915	1.172131
N	-1.537350	0.762017	-0.584788
N	-1.312813	1.943693	-1.159880
C	3.944523	-2.170335	-1.318227
C	4.021864	-3.257696	-0.263551
C	0.586814	0.784200	-1.018507
C	-2.836435	0.419750	-0.163273
C	-0.410377	0.017124	-0.477207
C	-0.026494	1.978666	-1.427313
C	3.542627	-4.589768	-0.821613
C	3.037128	2.214251	1.867675
C	-3.037367	-0.629553	0.726218
C	-3.926701	1.140432	-0.638610
C	-4.319144	-0.963744	1.130248
C	-5.207070	0.814540	-0.225924
C	1.651182	2.805854	1.914288
C	-5.398978	-0.239536	0.652798
H	4.588223	-2.403771	-2.167785
H	2.934777	-2.054733	-1.713828
H	5.051677	-3.350513	0.087687
H	3.417604	-2.979265	0.601133
H	-0.394030	-0.978046	-0.067166
H	2.502013	-4.535162	-1.146703
H	3.609539	-5.373340	-0.066076
H	4.141517	-4.906147	-1.677569
H	0.423047	2.838004	-1.901183
H	3.794411	2.981554	2.018361
H	3.171387	1.456318	2.640654
H	-2.207546	-1.192571	1.131023
H	-3.784802	1.957188	-1.331555
H	-4.462611	-1.780907	1.824065
H	-6.048264	1.382270	-0.600045
H	1.508475	3.294828	2.879182
H	1.508920	3.556445	1.136360
H	0.876935	2.044233	1.813359

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	1.731034
S2	P3	2.056615
S2	C9	1.837584
P3	O6	1.480481
P3	O5	1.588508
P3	O4	1.629418
O4	C11	1.367073
O5	C16	1.448284
N7	C13	1.355178
N7	C12	1.407993
N7	N8	1.333231
N8	C14	1.314291
C9	H24	1.090620
C9	H23	1.091142
C9	C10	1.516798
C10	C15	1.521682
C10	H25	1.092016
C10	H26	1.091024
C11	C14	1.403573
C11	C13	1.369599
C12	C17	1.390182
C12	C18	1.390686
C13	H27	1.076459
C14	H31	1.079399
C15	H29	1.090550
C15	H30	1.091524
C15	H28	1.091578
C16	H33	1.090864
C16	C21	1.507652
C16	H32	1.088548
C17	C19	1.384874
C17	H34	1.081415
C18	C20	1.384146
C18	H35	1.080462
C19	H36	1.081536
C19	C22	1.385091
C20	H37	1.081615
C20	C22	1.385661
C21	H39	1.090320
C21	H40	1.090739
C21	H38	1.091092

Solvation input


CPCM Dielectric	-0.02675006Eh
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	-2079.47492966	Eh
Nuclear Repulsion	2237.01994818	Eh
Electronic Energy	-4316.49487784	Eh
One Electron Energy	-7305.27441850	Eh
Two Electron Energy	2988.77954066	Eh
Potential Energy	-4152.98865408	Eh
Kinetic Energy	2073.51372443	Eh
Virial Ratio	2.00287493
Dispersion correction	-0.018597486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.80954	-26.01195	0.79759
y	-8.60160	8.17476	-0.42684
z	1.23069	-1.29803	-0.06734
μ [Debye]			2.30572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47492966	Eh
Final Single Point Energy	-2079.49352714
CPCM Dielectric	-0.02675006	Eh
Nuclear Repulsion	2237.01994818	Eh
Dispersion correction	-0.018597486	Eh

Report data

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