Pyraclofos_CONF417_octanol

Title:	Pyraclofos_CONF417_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393629
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_CONF417_octanol
Cl	-7.322617	1.403652	0.164766
S	2.880524	-1.249460	-1.218991
P	2.788473	-0.077484	0.494825
O	1.615055	-0.699738	1.415610
O	2.096360	1.283118	0.049711
O	4.049950	-0.008659	1.259603
N	-1.774611	-0.597760	0.554234
N	-1.493812	-1.837688	0.150032
C	4.643668	-1.752982	-1.197941
C	5.571731	-0.694706	-1.763867
C	0.335898	-0.867141	0.969962
C	-3.091728	-0.108266	0.450245
C	-0.688910	0.035571	1.058795
C	-0.216151	-2.021823	0.391846
C	7.018419	-1.164562	-1.746363
C	2.690504	2.178848	-0.913273
C	-3.411818	1.165712	0.905445
C	-4.084154	-0.910512	-0.103506
C	-4.712162	1.632565	0.814732
C	-5.384273	-0.443819	-0.194895
C	3.684517	3.115015	-0.274000
C	-5.694768	0.824685	0.267446
H	4.664210	-2.657361	-1.808670
H	4.917692	-2.043208	-0.184836
H	5.267646	-0.456561	-2.785503
H	5.479656	0.226594	-1.184862
H	-0.703119	1.040235	1.445247
H	7.675754	-0.408773	-2.177473
H	7.150355	-2.082202	-2.322412
H	7.362286	-1.357683	-0.728923
H	0.266264	-2.958746	0.159762
H	1.853639	2.729695	-1.340365
H	3.150458	1.602707	-1.720502
H	-2.666348	1.815384	1.341509
H	-3.851957	-1.902315	-0.462844
H	-4.947513	2.624264	1.176214
H	-6.147831	-1.077344	-0.625649
H	4.553730	2.587508	0.118084
H	4.036849	3.821491	-1.026429
H	3.230464	3.688130	0.534676

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	1.730791
S2	C9	1.833754
S2	P3	2.078260
P3	O5	1.590090
P3	O6	1.476803
P3	O4	1.616154
O4	C11	1.364869
O5	C16	1.443148
N7	C12	1.408977
N7	N8	1.334035
N7	C13	1.354414
N8	C14	1.313315
C9	H24	1.088899
C9	C10	1.517077
C9	H23	1.091473
C10	C15	1.521176
C10	H25	1.092209
C10	H26	1.092025
C11	C14	1.404374
C11	C13	1.368580
C12	C17	1.390210
C12	C18	1.391096
C13	H27	1.076521
C14	H31	1.079079
C15	H28	1.090487
C15	H30	1.091203
C15	H29	1.091468
C16	C21	1.507694
C16	H33	1.093213
C16	H32	1.089120
C17	H34	1.080718
C17	C19	1.384585
C18	H35	1.080145
C18	C20	1.384364
C19	C22	1.384813
C19	H36	1.081446
C20	H37	1.081630
C20	C22	1.385377
C21	H40	1.090221
C21	H38	1.089736
C21	H39	1.090594

Solvation input


CPCM Dielectric	-0.02942951Eh
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	-2079.47418642	Eh
Nuclear Repulsion	2220.89179574	Eh
Electronic Energy	-4300.36598216	Eh
One Electron Energy	-7272.74902923	Eh
Two Electron Energy	2972.38304707	Eh
Potential Energy	-4152.99608478	Eh
Kinetic Energy	2073.52189836	Eh
Virial Ratio	2.00287062
Dispersion correction	-0.018194651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.12968	-45.53495	0.59473
y	3.10789	-2.11587	0.99201
z	-11.77832	10.31253	-1.46579
μ [Debye]			4.74597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47418642	Eh
Final Single Point Energy	-2079.49238107
CPCM Dielectric	-0.02942951	Eh
Nuclear Repulsion	2220.89179574	Eh
Dispersion correction	-0.018194651	Eh

Report data

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