Pyraclofos_CONF389_water

Title:	Pyraclofos_CONF389_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393544
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_CONF389_water
Cl	-6.848428	-0.996770	1.328812
S	3.605642	-0.712322	-0.298237
P	2.724856	1.113720	0.115194
O	1.729249	1.459268	-1.117567
O	3.811681	2.205153	-0.261022
O	2.099935	1.184001	1.457062
N	-1.471286	0.056949	-0.860410
N	-1.032624	-0.618311	-1.924554
C	2.952917	-1.766024	1.054416
C	1.538261	-2.264809	0.833060
C	0.541356	0.779413	-1.190316
C	-2.756941	-0.189114	-0.340244
C	-0.551130	0.921150	-0.375917
C	0.195873	-0.195253	-2.136443
C	1.394456	-3.184623	-0.367221
C	4.984827	2.385077	0.567927
C	-3.764357	-0.655855	-1.175042
C	-3.011412	0.027485	1.007679
C	-5.024421	-0.909082	-0.659528
C	-4.274974	-0.210254	1.521762
C	5.594928	3.720497	0.236849
C	-5.272767	-0.681872	0.684846
H	3.053923	-1.220865	1.989999
H	3.656100	-2.599928	1.089196
H	1.251874	-2.803490	1.741319
H	0.850589	-1.419690	0.754184
H	-0.739169	1.576892	0.457380
H	2.026201	-4.068478	-0.261812
H	1.673145	-2.686126	-1.296848
H	0.364786	-3.525081	-0.475120
H	0.788343	-0.585023	-2.949386
H	5.682886	1.571343	0.365136
H	4.702242	2.339690	1.621138
H	-3.577594	-0.822361	-2.226160
H	-2.230655	0.365182	1.675526
H	-5.805507	-1.273011	-1.312497
H	-4.464804	-0.040972	2.572458
H	5.894333	3.778322	-0.809391
H	4.908520	4.538733	0.452785
H	6.486260	3.860696	0.847877

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	1.731058
S2	P3	2.069091
S2	C9	1.834668
P3	O6	1.481916
P3	O5	1.585545
P3	O4	1.621831
O4	C11	1.370615
O5	C16	1.447688
N7	C12	1.408555
N7	C13	1.352133
N7	N8	1.334467
N8	C14	1.316465
C9	H23	1.087528
C9	C10	1.516257
C9	H24	1.091362
C10	H25	1.094134
C10	C15	1.519017
C10	H26	1.092401
C11	C14	1.401602
C11	C13	1.369986
C12	C18	1.388729
C12	C17	1.389108
C13	H27	1.076912
C14	H31	1.078804
C15	H28	1.091518
C15	H29	1.091042
C15	H30	1.089851
C16	H32	1.091134
C16	H33	1.091406
C16	C21	1.505052
C17	C19	1.384789
C17	H34	1.080488
C18	C20	1.384699
C18	H35	1.081499
C19	C22	1.385872
C19	H36	1.081161
C20	H37	1.081043
C20	C22	1.385079
C21	H38	1.089773
C21	H40	1.089717
C21	H39	1.089630

Solvation input


CPCM Dielectric	-0.03209332Eh
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	-2079.46691274	Eh
Nuclear Repulsion	2273.74222559	Eh
Electronic Energy	-4353.20913833	Eh
One Electron Energy	-7378.97297230	Eh
Two Electron Energy	3025.76383397	Eh
Potential Energy	-4153.00332519	Eh
Kinetic Energy	2073.53641244	Eh
Virial Ratio	2.00286009
Dispersion correction	-0.020062434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.58888	-29.19592	1.39296
y	-3.05836	2.83203	-0.22633
z	1.93662	-1.35553	0.58109
μ [Debye]			3.87923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46691274	Eh
Final Single Point Energy	-2079.48697518
CPCM Dielectric	-0.03209332	Eh
Nuclear Repulsion	2273.74222559	Eh
Dispersion correction	-0.020062434	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License