Pyraclofos_CONF150_octanol

Title:	Pyraclofos_CONF150_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393679
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_CONF150_octanol
Cl	-6.634453	-2.091607	-0.382626
S	2.932656	0.689399	-1.210405
P	2.838026	0.214775	0.805186
O	1.794232	1.324885	1.371791
O	4.171557	0.670581	1.524496
O	2.496733	-1.188014	1.116057
N	-1.534279	0.761606	0.432953
N	-1.399287	2.018361	0.010123
C	3.237836	-0.954619	-1.979842
C	2.035111	-1.458466	-2.758036
C	0.501485	1.303781	0.929928
C	-2.748191	0.076733	0.238210
C	-0.406732	0.280161	1.006342
C	-0.164665	2.365036	0.300226
C	0.802628	-1.736190	-1.915368
C	4.877610	1.897554	1.239219
C	-2.752779	-1.302125	0.069217
C	-3.941763	0.787463	0.208599
C	-3.950554	-1.973397	-0.113989
C	-5.137902	0.119833	0.011132
C	6.191911	1.589258	0.570953
C	-5.136523	-1.257635	-0.144093
H	3.541048	-1.660079	-1.207863
H	4.092284	-0.807260	-2.639409
H	1.791787	-0.750281	-3.553727
H	2.356044	-2.377292	-3.258063
H	-0.339988	-0.706908	1.432500
H	0.006431	-2.157305	-2.530185
H	0.415147	-0.823811	-1.461158
H	1.013641	-2.447161	-1.115297
H	0.213827	3.345655	0.054781
H	5.026173	2.391355	2.199044
H	4.272501	2.564911	0.621126
H	-1.828620	-1.865713	0.059729
H	-3.944901	1.860173	0.342495
H	-3.947461	-3.046614	-0.247003
H	-6.064337	0.677359	-0.009920
H	6.740189	2.518465	0.411737
H	6.810756	0.937651	1.188312
H	6.046557	1.115328	-0.400139

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	1.730954
S2	C9	1.840642
S2	P3	2.072880
P3	O5	1.582236
P3	O6	1.476800
P3	O4	1.625697
O4	C11	1.366339
O5	C16	1.444076
N7	C13	1.353487
N7	N8	1.332832
N7	C12	1.407323
N8	C14	1.314776
C9	H23	1.088836
C9	H24	1.089415
C9	C10	1.518550
C10	C15	1.518629
C10	H26	1.094197
C10	H25	1.092638
C11	C14	1.402335
C11	C13	1.370582
C12	C17	1.389183
C12	C18	1.389470
C13	H27	1.077205
C14	H31	1.079404
C15	H30	1.090926
C15	H29	1.090359
C15	H28	1.090535
C16	H33	1.092502
C16	H32	1.089575
C16	C21	1.506324
C17	C19	1.385220
C17	H34	1.082493
C18	C20	1.384006
C18	H35	1.081039
C19	H36	1.081433
C19	C22	1.385548
C20	H37	1.081462
C20	C22	1.386187
C21	H38	1.090589
C21	H40	1.090301
C21	H39	1.090272

Solvation input


CPCM Dielectric	-0.02842031Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2079.47396255	Eh
Nuclear Repulsion	2285.56569530	Eh
Electronic Energy	-4365.03965785	Eh
One Electron Energy	-7402.34580567	Eh
Two Electron Energy	3037.30614782	Eh
Potential Energy	-4153.00340692	Eh
Kinetic Energy	2073.52944438	Eh
Virial Ratio	2.00286686
Dispersion correction	-0.020503656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.45265	-30.00712	1.44552
y	1.38346	-0.76203	0.62143
z	-9.78802	8.81916	-0.96887
μ [Debye]			4.69677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47396255	Eh
Final Single Point Energy	-2079.4944662
CPCM Dielectric	-0.02842031	Eh
Nuclear Repulsion	2285.5656953	Eh
Dispersion correction	-0.020503656	Eh

Report data

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