Pyraclofos_CONF115_water

Title:	Pyraclofos_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393582
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_CONF115_water
Cl	-6.661236	-1.892277	0.693391
S	3.353800	-0.202610	-0.976015
P	2.815737	1.036676	0.594283
O	1.698680	2.048627	-0.011038
O	3.963879	2.123469	0.723929
O	2.414252	0.317658	1.826814
N	-1.471958	0.646983	-0.529807
N	-1.128639	0.874320	-1.800282
C	2.894059	-1.858894	-0.331207
C	1.420965	-2.196136	-0.452917
C	0.506880	1.520905	-0.431894
C	-2.710577	0.046380	-0.230125
C	-0.507266	1.023744	0.342499
C	0.075376	1.400801	-1.760360
C	0.925843	-2.264316	-1.886932
C	5.040125	1.977625	1.681078
C	-2.903414	-0.593928	0.987894
C	-3.739517	0.086218	-1.163769
C	-4.123351	-1.181944	1.277916
C	-4.954375	-0.514405	-0.881158
C	5.972389	0.834385	1.363338
C	-5.141360	-1.142925	0.339490
H	3.250214	-1.938792	0.694077
H	3.497305	-2.540329	-0.933914
H	1.280552	-3.168523	0.027280
H	0.828358	-1.484526	0.125436
H	-0.608271	0.949991	1.412317
H	1.462722	-3.028731	-2.451283
H	1.057638	-1.314407	-2.406536
H	-0.135385	-2.511261	-1.921085
H	0.594461	1.678218	-2.664612
H	4.617464	1.875148	2.681299
H	5.568344	2.927576	1.637534
H	-2.109869	-0.659591	1.719677
H	-3.602516	0.581534	-2.113973
H	-4.263902	-1.676834	2.228898
H	-5.748721	-0.481844	-1.614197
H	6.810249	0.872440	2.060165
H	5.495346	-0.139157	1.481074
H	6.374297	0.907656	0.353312

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	1.731126
S2	C9	1.835869
S2	P3	2.071516
P3	O6	1.482333
P3	O5	1.586240
P3	O4	1.624277
O4	C11	1.369671
O5	C16	1.447657
N7	C12	1.408797
N7	C13	1.354067
N7	N8	1.335536
N8	C14	1.314697
C9	C10	1.516097
C9	H23	1.088319
C9	H24	1.091565
C10	C15	1.518616
C10	H25	1.093545
C10	H26	1.091817
C11	C13	1.369433
C11	C14	1.401942
C12	C18	1.389962
C12	C17	1.389515
C13	H27	1.077104
C14	H31	1.078926
C15	H29	1.090727
C15	H28	1.091358
C15	H30	1.090116
C16	C21	1.508997
C16	H33	1.087804
C16	H32	1.090681
C17	H34	1.081449
C17	C19	1.384963
C18	H35	1.080275
C18	C20	1.384376
C19	H36	1.081220
C19	C22	1.385102
C20	H37	1.081384
C20	C22	1.385634
C21	H38	1.090424
C21	H40	1.089519
C21	H39	1.090512

Solvation input


CPCM Dielectric	-0.03202522Eh
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	-2079.46466366	Eh
Nuclear Repulsion	2296.91317769	Eh
Electronic Energy	-4376.37784134	Eh
One Electron Energy	-7425.29006574	Eh
Two Electron Energy	3048.91222440	Eh
Potential Energy	-4152.98954618	Eh
Kinetic Energy	2073.52488253	Eh
Virial Ratio	2.00286458
Dispersion correction	-0.021206317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.74530	-28.40514	1.34016
y	-7.21942	6.63922	-0.58020
z	-1.36681	1.72923	0.36243
μ [Debye]			3.82455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46466366	Eh
Final Single Point Energy	-2079.48586997
CPCM Dielectric	-0.03202522	Eh
Nuclear Repulsion	2296.91317769	Eh
Dispersion correction	-0.021206317	Eh

Report data

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