Pyraclofos_CONF455_water

Title:	Pyraclofos_CONF455_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393538
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_CONF455_water
Cl	-6.616767	-1.602481	1.089518
S	3.478538	-0.490804	-1.202275
P	2.912419	0.862264	0.249133
O	1.815782	1.853088	-0.437218
O	4.167948	1.824524	0.276026
O	2.435951	0.270463	1.521689
N	-1.420246	0.535266	-0.694046
N	-1.142105	0.670788	-1.992108
C	2.861726	-2.071194	-0.507323
C	1.368140	-2.278400	-0.663595
C	0.584537	1.346671	-0.751145
C	-2.660128	0.015042	-0.276807
C	-0.402323	0.930899	0.103730
C	0.079881	1.156996	-2.045307
C	0.955802	-3.654364	-0.162265
C	4.219914	3.018350	1.101828
C	-3.812403	0.316015	-0.990631
C	-2.723512	-0.793826	0.849828
C	-5.032167	-0.188361	-0.573420
C	-3.944353	-1.288327	1.277467
C	4.777978	2.713651	2.467707
C	-5.090194	-0.982609	0.561127
H	3.181237	-2.146496	0.531060
H	3.417672	-2.822915	-1.070398
H	0.827326	-1.513358	-0.104470
H	1.089627	-2.159612	-1.712678
H	-0.464107	0.920006	1.179207
H	-0.118373	-3.800495	-0.277336
H	1.194505	-3.779732	0.894893
H	1.459528	-4.449888	-0.713730
H	0.560735	1.358997	-2.989769
H	3.231867	3.475676	1.169697
H	4.865603	3.704555	0.557759
H	-3.767376	0.950898	-1.864257
H	-1.824983	-1.056572	1.392677
H	-5.929747	0.050778	-1.126740
H	-3.990780	-1.918187	2.154876
H	5.758080	2.241960	2.401584
H	4.893921	3.648099	3.016241
H	4.115961	2.068210	3.043366

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	1.730278
S2	P3	2.063460
S2	C9	1.833316
P3	O4	1.629547
P3	O5	1.582094
P3	O6	1.482110
O4	C11	1.367835
O5	C16	1.452539
N7	C13	1.352457
N7	N8	1.334426
N7	C12	1.407845
N8	C14	1.316236
C9	C10	1.515966
C9	H23	1.089035
C9	H24	1.091427
C10	C15	1.521391
C10	H26	1.091904
C10	H25	1.091050
C11	C13	1.370245
C11	C14	1.401966
C12	C18	1.388377
C12	C17	1.388477
C13	H27	1.077305
C14	H31	1.078904
C15	H29	1.090999
C15	H30	1.091197
C15	H28	1.090159
C16	H32	1.090867
C16	H33	1.088027
C16	C21	1.506620
C17	H34	1.080891
C17	C19	1.384299
C18	C20	1.384868
C18	H35	1.082162
C19	H36	1.081203
C19	C22	1.386144
C20	H37	1.081076
C20	C22	1.385481
C21	H39	1.089736
C21	H40	1.089148
C21	H38	1.089708

Solvation input


CPCM Dielectric	-0.03220287Eh
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	-2079.46542431	Eh
Nuclear Repulsion	2278.96393522	Eh
Electronic Energy	-4358.42935954	Eh
One Electron Energy	-7389.33683909	Eh
Two Electron Energy	3030.90747955	Eh
Potential Energy	-4153.00839455	Eh
Kinetic Energy	2073.54297024	Eh
Virial Ratio	2.00285620
Dispersion correction	-0.020073878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.51163	-23.96295	0.54868
y	-3.76313	4.08785	0.32472
z	4.30736	-3.93307	0.37429
μ [Debye]			1.87919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46542431	Eh
Final Single Point Energy	-2079.48549819
CPCM Dielectric	-0.03220287	Eh
Nuclear Repulsion	2278.96393522	Eh
Dispersion correction	-0.020073878	Eh

Report data

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