Pyraclofos_CONF221_water

Title:	Pyraclofos_CONF221_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393563
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_CONF221_water
Cl	-6.588160	-2.037567	0.625521
S	3.311731	0.029556	-1.224954
P	2.713629	0.963212	0.525384
O	1.658231	2.086640	0.023393
O	3.844689	1.992688	0.949911
O	2.222838	0.036475	1.572882
N	-1.559008	0.818365	-0.529622
N	-1.290003	1.249370	-1.764088
C	3.338620	-1.749837	-0.762548
C	2.189799	-2.538614	-1.364655
C	0.429703	1.658129	-0.406481
C	-2.761596	0.140995	-0.252523
C	-0.544655	1.044539	0.334359
C	-0.078805	1.762602	-1.707376
C	0.810111	-2.117237	-0.891275
C	4.873544	1.640532	1.904202
C	-2.784810	-0.851578	0.718667
C	-3.915425	0.459592	-0.956009
C	-3.966384	-1.517335	0.999383
C	-5.093407	-0.216888	-0.688965
C	5.824102	0.582418	1.399777
C	-5.112532	-1.197852	0.289766
H	3.358072	-1.832181	0.322248
H	4.293905	-2.118505	-1.133203
H	2.242157	-2.485285	-2.454067
H	2.367119	-3.585450	-1.103032
H	-0.595375	0.790958	1.379903
H	0.047170	-2.783183	-1.294245
H	0.570915	-1.108659	-1.226239
H	0.731063	-2.141108	0.196171
H	0.390476	2.186524	-2.581310
H	4.403772	1.333761	2.839601
H	5.401714	2.574084	2.086631
H	-1.885659	-1.129206	1.252869
H	-3.905321	1.234848	-1.708782
H	-3.978636	-2.289112	1.756408
H	-5.990828	0.032826	-1.237568
H	5.348657	-0.394044	1.297734
H	6.267575	0.858771	0.443977
H	6.631983	0.474528	2.124196

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	1.730702
S2	C9	1.838690
S2	P3	2.071985
P3	O6	1.482218
P3	O5	1.587243
P3	O4	1.621095
O4	C11	1.370290
O5	C16	1.446799
N7	C12	1.407776
N7	C13	1.351492
N7	N8	1.334929
N8	C14	1.316672
C9	H23	1.088091
C9	H24	1.088977
C9	C10	1.518055
C10	H26	1.093506
C10	H25	1.091972
C10	C15	1.518284
C11	C13	1.369201
C11	C14	1.400651
C12	C18	1.388423
C12	C17	1.388866
C13	H27	1.077051
C14	H31	1.078747
C15	H30	1.090577
C15	H29	1.089332
C15	H28	1.089930
C16	C21	1.509175
C16	H33	1.088009
C16	H32	1.090764
C17	H34	1.082091
C17	C19	1.384973
C18	H35	1.080644
C18	C20	1.384406
C19	H36	1.081146
C19	C22	1.385381
C20	H37	1.081058
C20	C22	1.385846
C21	H40	1.090456
C21	H39	1.089308
C21	H38	1.090843

Solvation input


CPCM Dielectric	-0.03184678Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2079.46310783	Eh
Nuclear Repulsion	2295.59676878	Eh
Electronic Energy	-4375.05987662	Eh
One Electron Energy	-7422.86300213	Eh
Two Electron Energy	3047.80312551	Eh
Potential Energy	-4153.01079669	Eh
Kinetic Energy	2073.54768886	Eh
Virial Ratio	2.00285280
Dispersion correction	-0.021304277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.15386	-29.49333	1.66052
y	-8.12071	7.39596	-0.72475
z	-0.02673	0.44159	0.41486
μ [Debye]			4.72441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46310783	Eh
Final Single Point Energy	-2079.48441211
CPCM Dielectric	-0.03184678	Eh
Nuclear Repulsion	2295.59676878	Eh
Dispersion correction	-0.021304277	Eh

Report data

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