Pyraclofos_CONF369_water

Title:	Pyraclofos_CONF369_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393547
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_CONF369_water
Cl	-7.429181	-0.424364	-0.368867
S	2.326183	-0.835798	-1.560307
P	2.884008	0.187469	0.137628
O	1.642190	1.212816	0.340253
O	4.008801	1.206308	-0.329087
O	3.201929	-0.651389	1.318194
N	-1.682989	0.256335	0.821857
N	-1.205816	-0.092510	2.018885
C	3.406318	-2.314222	-1.418893
C	4.891955	-2.041354	-1.563493
C	0.425815	0.743325	0.754979
C	-3.051279	0.090979	0.529078
C	-0.722521	0.764722	0.014094
C	0.077152	0.194856	1.998730
C	5.277251	-1.368753	-2.868738
C	4.969067	1.752022	0.612420
C	-3.600010	0.655690	-0.616494
C	-3.859749	-0.635307	1.396154
C	-4.945998	0.492065	-0.896548
C	-5.207418	-0.791851	1.121380
C	4.340507	2.683929	1.619155
C	-5.744551	-0.228870	-0.024687
H	3.052619	-2.958908	-2.224956
H	3.176721	-2.813830	-0.479386
H	5.254463	-1.458253	-0.713697
H	5.388848	-3.012426	-1.489264
H	-0.893886	1.096410	-0.996095
H	4.919917	-1.939247	-3.727882
H	6.360747	-1.286863	-2.954379
H	4.865645	-0.361838	-2.942663
H	0.699824	0.015287	2.860920
H	5.686168	2.280855	-0.011541
H	5.493889	0.932241	1.104320
H	-3.002606	1.236607	-1.304965
H	-3.448120	-1.081040	2.289460
H	-5.360934	0.935937	-1.790795
H	-5.828020	-1.355356	1.804360
H	3.789136	3.488927	1.133792
H	3.672518	2.163655	2.306084
H	5.133487	3.135350	2.216100

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	1.730507
S2	P3	2.059424
S2	C9	1.836417
P3	O6	1.482731
P3	O5	1.587770
P3	O4	1.623116
O4	C11	1.368206
O5	C16	1.451327
N7	C13	1.354045
N7	C12	1.409000
N7	N8	1.335014
N8	C14	1.314912
C9	C10	1.517394
C9	H24	1.088575
C9	H23	1.091082
C10	H25	1.092507
C10	H26	1.093340
C10	C15	1.518061
C11	C14	1.403318
C11	C13	1.366764
C12	C18	1.390301
C12	C17	1.390086
C13	H27	1.076970
C14	H31	1.078581
C15	H29	1.089956
C15	H28	1.091457
C15	H30	1.090304
C16	H33	1.090617
C16	H32	1.087762
C16	C21	1.508991
C17	H34	1.080902
C17	C19	1.384517
C18	H35	1.079867
C18	C20	1.384275
C19	H36	1.081144
C19	C22	1.384766
C20	C22	1.385254
C20	H37	1.081271
C21	H40	1.090386
C21	H38	1.089775
C21	H39	1.090305

Solvation input


CPCM Dielectric	-0.03442402Eh
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	-2079.46476892	Eh
Nuclear Repulsion	2229.44918224	Eh
Electronic Energy	-4308.91395116	Eh
One Electron Energy	-7290.62264930	Eh
Two Electron Energy	2981.70869814	Eh
Potential Energy	-4153.00044978	Eh
Kinetic Energy	2073.53568086	Eh
Virial Ratio	2.00285941
Dispersion correction	-0.018488024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.15666	-42.81278	1.34388
y	-0.20477	0.72573	0.52096
z	-4.37344	2.93923	-1.43421
μ [Debye]			5.16828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46476892	Eh
Final Single Point Energy	-2079.48325694
CPCM Dielectric	-0.03442402	Eh
Nuclear Repulsion	2229.44918224	Eh
Dispersion correction	-0.018488024	Eh

Report data

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