Pyraclofos_CONF58_water

Title:	Pyraclofos_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393522
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_CONF58_water
Cl	-6.871817	-1.166085	0.874556
S	3.823710	-0.596709	-0.542671
P	2.897687	0.659290	0.824853
O	1.894693	1.616161	-0.027656
O	3.990230	1.706271	1.279419
O	2.246123	-0.053502	1.947105
N	-1.346479	0.386438	-0.511614
N	-0.914827	0.333558	-1.774075
C	3.166511	-2.242408	-0.068504
C	1.763097	-2.530534	-0.564851
C	0.694549	1.106507	-0.439533
C	-2.660372	-0.003252	-0.185788
C	-0.401908	0.849554	0.338906
C	0.328163	0.764731	-1.748902
C	1.643510	-2.558241	-2.078334
C	4.391709	2.917648	0.596418
C	-3.646779	-0.006190	-1.164588
C	-2.972723	-0.377380	1.115633
C	-4.942056	-0.372744	-0.840082
C	-4.270264	-0.730721	1.444390
C	4.993789	2.670984	-0.764100
C	-5.249115	-0.725321	0.464214
H	3.250571	-2.347922	1.010977
H	3.883596	-2.933631	-0.515556
H	1.481732	-3.506215	-0.158957
H	1.062298	-1.810879	-0.136165
H	-0.570423	0.997233	1.392240
H	2.288349	-3.326653	-2.508509
H	1.922817	-1.603141	-2.524615
H	0.620214	-2.775466	-2.384399
H	0.916364	0.825565	-2.651014
H	5.126514	3.365556	1.262062
H	3.538296	3.592972	0.537031
H	-3.416454	0.282456	-2.179852
H	-2.215293	-0.413007	1.886887
H	-5.705417	-0.368876	-1.605941
H	-4.504151	-1.017541	2.460211
H	5.361321	3.621016	-1.152842
H	5.838655	1.984627	-0.714264
H	4.267585	2.290597	-1.483243

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	1.730842
S2	P3	2.074891
S2	C9	1.834413
P3	O4	1.627382
P3	O5	1.580016
P3	O6	1.480560
O4	C11	1.367383
O5	C16	1.447449
N7	C13	1.352803
N7	C12	1.408665
N7	N8	1.335263
N8	C14	1.315891
C9	H23	1.087878
C9	H24	1.091721
C9	C10	1.516228
C10	H25	1.093558
C10	C15	1.518453
C10	H26	1.092151
C11	C13	1.369018
C11	C14	1.401962
C12	C17	1.389625
C12	C18	1.389688
C13	H27	1.076902
C14	H31	1.078651
C15	H29	1.090594
C15	H28	1.091478
C15	H30	1.089953
C16	H32	1.087953
C16	H33	1.089910
C16	C21	1.508096
C17	H34	1.080337
C17	C19	1.384705
C18	H35	1.081574
C18	C20	1.384393
C19	H36	1.081330
C19	C22	1.385563
C20	H37	1.081139
C20	C22	1.385252
C21	H38	1.090303
C21	H40	1.090520
C21	H39	1.089664

Solvation input


CPCM Dielectric	-0.03380732Eh
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	-2079.46372797	Eh
Nuclear Repulsion	2289.48423193	Eh
Electronic Energy	-4368.94795990	Eh
One Electron Energy	-7410.33646889	Eh
Two Electron Energy	3041.38850899	Eh
Potential Energy	-4152.98253779	Eh
Kinetic Energy	2073.51880982	Eh
Virial Ratio	2.00286707
Dispersion correction	-0.020666217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.16641	-27.16573	1.00068
y	-2.07840	2.72584	0.64744
z	-10.82224	9.98221	-0.84003
μ [Debye]			3.70631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46372797	Eh
Final Single Point Energy	-2079.48439418
CPCM Dielectric	-0.03380732	Eh
Nuclear Repulsion	2289.48423193	Eh
Dispersion correction	-0.020666217	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License