Pyraclofos_CONF415_octanol

Title:	Pyraclofos_CONF415_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393630
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_CONF415_octanol
Cl	-6.903125	-0.389507	1.215984
S	4.138312	-0.907466	-0.327774
P	2.921039	0.645719	0.278545
O	1.971877	1.059537	-0.982336
O	3.964235	1.836398	0.236173
O	2.144543	0.395498	1.513745
N	-1.378894	0.059078	-0.823887
N	-1.025326	-0.560839	-1.949869
C	3.401241	-2.306893	0.602016
C	2.092224	-2.828985	0.041743
C	0.715020	0.546553	-1.100906
C	-2.693138	-0.056056	-0.333334
C	-0.354905	0.751166	-0.271435
C	0.246957	-0.281600	-2.133280
C	2.191811	-3.337736	-1.384860
C	3.564868	3.215212	0.450971
C	-2.982619	0.288572	0.981564
C	-3.705540	-0.517740	-1.166749
C	-4.279114	0.191032	1.457360
C	-4.999888	-0.628938	-0.687309
C	3.618988	3.583459	1.911932
C	-5.282366	-0.267234	0.620031
H	3.309183	-2.013339	1.645952
H	4.177681	-3.073548	0.551521
H	1.773576	-3.642791	0.700807
H	1.318869	-2.060689	0.119992
H	-0.453240	1.344372	0.621387
H	2.916384	-4.150587	-1.465572
H	2.500238	-2.551771	-2.075517
H	1.229872	-3.717601	-1.730064
H	0.784920	-0.666256	-2.986259
H	2.570243	3.392860	0.037525
H	4.271292	3.806611	-0.130199
H	-2.210936	0.624545	1.660196
H	-3.494081	-0.791452	-2.190379
H	-4.492011	0.463957	2.481844
H	-5.780917	-0.989906	-1.342483
H	4.609157	3.409322	2.333118
H	3.394775	4.646566	2.016320
H	2.885673	3.030580	2.499265

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	1.731176
S2	P3	2.064403
S2	C9	1.834715
P3	O5	1.583594
P3	O4	1.631556
P3	O6	1.480296
O4	C11	1.362682
O5	C16	1.451468
N7	C13	1.353788
N7	C12	1.407528
N7	N8	1.333095
N8	C14	1.315416
C9	C10	1.516579
C9	H24	1.092323
C9	H23	1.088325
C10	H25	1.094615
C10	C15	1.517874
C10	H26	1.092923
C11	C13	1.369171
C11	C14	1.403822
C12	C17	1.389793
C12	C18	1.390212
C13	H27	1.076427
C14	H31	1.079323
C15	H28	1.091901
C15	H29	1.090814
C15	H30	1.090316
C16	C21	1.507628
C16	H32	1.091685
C16	H33	1.089287
C17	H34	1.081163
C17	C19	1.384484
C18	C20	1.384762
C18	H35	1.080487
C19	C22	1.384790
C19	H36	1.081379
C20	C22	1.385555
C20	H37	1.081461
C21	H38	1.090026
C21	H39	1.091497
C21	H40	1.090131

Solvation input


CPCM Dielectric	-0.02682067Eh
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	-2079.47484507	Eh
Nuclear Repulsion	2269.21578729	Eh
Electronic Energy	-4348.69063236	Eh
One Electron Energy	-7369.76258377	Eh
Two Electron Energy	3021.07195141	Eh
Potential Energy	-4153.00109791	Eh
Kinetic Energy	2073.52625285	Eh
Virial Ratio	2.00286883
Dispersion correction	-0.019744659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.09258	-24.45491	0.63767
y	-2.73769	3.38610	0.64842
z	0.48782	-0.34780	0.14002
μ [Debye]			2.33883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47484507	Eh
Final Single Point Energy	-2079.49458973
CPCM Dielectric	-0.02682067	Eh
Nuclear Repulsion	2269.21578729	Eh
Dispersion correction	-0.019744659	Eh

Report data

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