Pyraclofos_CONF658_water

Title:	Pyraclofos_CONF658_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393521
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_CONF658_water
Cl	-7.118635	-1.228756	-0.710903
S	2.540128	-1.257283	-0.243775
P	2.848677	0.537140	0.720772
O	1.672961	1.541355	0.220418
O	4.049778	1.334370	0.060126
O	2.905957	0.299596	2.181419
N	-1.684354	0.643888	0.660443
N	-1.434685	1.115532	1.884758
C	2.426898	-0.785348	-2.015977
C	3.765010	-0.632051	-2.715363
C	0.392574	1.258074	0.619109
C	-2.974481	0.179782	0.333518
C	-0.597684	0.706132	-0.146196
C	-0.175817	1.490763	1.880420
C	4.634348	-1.875148	-2.662080
C	5.374495	1.339148	0.644155
C	-3.203870	-0.483318	-0.866245
C	-4.027195	0.391499	1.217161
C	-4.479298	-0.916380	-1.188255
C	-5.300702	-0.047885	0.899330
C	6.109572	0.039354	0.440083
C	-5.522856	-0.694765	-0.305154
H	1.818322	0.114013	-2.104977
H	1.853359	-1.601568	-2.458196
H	3.541211	-0.385575	-3.756928
H	4.303980	0.225280	-2.311597
H	-0.595376	0.385050	-1.174227
H	5.562073	-1.721258	-3.213219
H	4.124472	-2.734389	-3.101458
H	4.902817	-2.136391	-1.637859
H	0.280959	1.917940	2.759368
H	5.300053	1.589339	1.703007
H	5.887755	2.157442	0.143609
H	-2.404317	-0.678636	-1.567108
H	-3.864203	0.901069	2.154994
H	-4.646411	-1.427111	-2.126382
H	-6.111396	0.123682	1.593979
H	7.119205	0.148634	0.837365
H	5.638722	-0.790063	0.968359
H	6.191952	-0.217375	-0.615886

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	1.730979
S2	C9	1.837456
S2	P3	2.060463
P3	O6	1.480945
P3	O5	1.585772
P3	O4	1.625149
O4	C11	1.370618
O5	C16	1.447753
N7	C13	1.354767
N7	N8	1.335564
N7	C12	1.409504
N8	C14	1.313608
C9	H24	1.091201
C9	C10	1.517625
C9	H23	1.089558
C10	C15	1.517853
C10	H25	1.093478
C10	H26	1.090198
C11	C13	1.367824
C11	C14	1.402896
C12	C17	1.389875
C12	C18	1.390631
C13	H27	1.077008
C14	H31	1.078737
C15	H30	1.090574
C15	H29	1.091477
C15	H28	1.090005
C16	H32	1.090552
C16	H33	1.087928
C16	C21	1.507132
C17	H34	1.081038
C17	C19	1.384901
C18	H35	1.079703
C18	C20	1.384159
C19	H36	1.081136
C19	C22	1.384917
C20	H37	1.081294
C20	C22	1.385131
C21	H40	1.089847
C21	H38	1.090474
C21	H39	1.090279

Solvation input


CPCM Dielectric	-0.04021689Eh
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	-2079.46508961	Eh
Nuclear Repulsion	2248.29377834	Eh
Electronic Energy	-4327.75886795	Eh
One Electron Energy	-7327.57027402	Eh
Two Electron Energy	2999.81140607	Eh
Potential Energy	-4152.99899779	Eh
Kinetic Energy	2073.53390818	Eh
Virial Ratio	2.00286042
Dispersion correction	-0.019797437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.22364	-41.80383	1.41981
y	-2.76222	2.75360	-0.00862
z	-12.83832	9.82891	-3.00941
μ [Debye]			8.45791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46508961	Eh
Final Single Point Energy	-2079.48488705
CPCM Dielectric	-0.04021689	Eh
Nuclear Repulsion	2248.29377834	Eh
Dispersion correction	-0.019797437	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License