Pyraclofos_CONF309_water

Title:	Pyraclofos_CONF309_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393551
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_CONF309_water
Cl	-7.108102	1.146552	0.110761
S	3.052589	-0.513324	-1.565118
P	2.972239	0.348670	0.314539
O	1.936786	-0.498368	1.226075
O	2.113422	1.663104	0.074734
O	4.267756	0.459884	1.019904
N	-1.475156	-0.603263	0.439644
N	-1.110524	-1.787744	-0.058305
C	4.700999	-1.323547	-1.577942
C	4.676103	-2.789403	-1.192131
C	0.655181	-0.740097	0.807795
C	-2.818453	-0.184381	0.363524
C	-0.432078	0.073923	0.974321
C	0.183056	-1.887783	0.153900
C	4.271186	-3.062344	0.245261
C	2.586461	2.777911	-0.716144
C	-3.709324	-0.861258	-0.461856
C	-3.257120	0.902735	1.110230
C	-5.030466	-0.453387	-0.537872
C	-4.575324	1.317937	1.026473
C	3.408305	3.734017	0.109358
C	-5.457118	0.635240	0.205351
H	5.375822	-0.746508	-0.947795
H	5.038669	-1.203675	-2.607264
H	4.025684	-3.337669	-1.876813
H	5.688153	-3.166338	-1.364422
H	-0.516919	1.052713	1.414563
H	3.223596	-2.819114	0.424811
H	4.876481	-2.489000	0.948828
H	4.398320	-4.118152	0.484382
H	0.731439	-2.765100	-0.151942
H	1.685201	3.257836	-1.092692
H	3.150599	2.410005	-1.576014
H	-3.382350	-1.705894	-1.050321
H	-2.592159	1.438509	1.772967
H	-5.716161	-0.986127	-1.182232
H	-4.904764	2.165513	1.611284
H	2.854027	4.090195	0.977341
H	4.340723	3.283828	0.448080
H	3.660195	4.599695	-0.503638

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	1.730935
S2	P3	2.069444
S2	C9	1.836813
P3	O5	1.588336
P3	O6	1.479281
P3	O4	1.618806
O4	C11	1.369636
O5	C16	1.446392
N7	C12	1.409150
N7	N8	1.335629
N7	C13	1.353688
N8	C14	1.314682
C9	H23	1.088782
C9	C10	1.515983
C9	H24	1.089906
C10	C15	1.518075
C10	H25	1.091984
C10	H26	1.093622
C11	C14	1.402734
C11	C13	1.368390
C12	C18	1.389899
C12	C17	1.390347
C13	H27	1.076588
C14	H31	1.078864
C15	H30	1.089987
C15	H28	1.090341
C15	H29	1.090923
C16	C21	1.506990
C16	H33	1.092238
C16	H32	1.088295
C17	H34	1.080099
C17	C19	1.384758
C18	C20	1.384583
C18	H35	1.080947
C19	H36	1.081291
C19	C22	1.385468
C20	H37	1.081166
C20	C22	1.384874
C21	H38	1.089716
C21	H39	1.089406
C21	H40	1.090234

Solvation input


CPCM Dielectric	-0.03552707Eh
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	-2079.46423574	Eh
Nuclear Repulsion	2255.35844104	Eh
Electronic Energy	-4334.82267678	Eh
One Electron Energy	-7341.94536352	Eh
Two Electron Energy	3007.12268674	Eh
Potential Energy	-4152.99540756	Eh
Kinetic Energy	2073.53117182	Eh
Virial Ratio	2.00286133
Dispersion correction	-0.019017759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.48734	-36.23422	0.25312
y	-2.96653	3.84573	0.87920
z	-4.67156	3.34746	-1.32410
μ [Debye]			4.09088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46423574	Eh
Final Single Point Energy	-2079.4832535
CPCM Dielectric	-0.03552707	Eh
Nuclear Repulsion	2255.35844104	Eh
Dispersion correction	-0.019017759	Eh

Report data

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