Pyraclofos_CONF371_octanol

Title:	Pyraclofos_CONF371_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393636
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_CONF371_octanol
Cl	-6.719121	-1.104532	-1.286222
S	2.676214	0.771149	-1.408512
P	3.099058	0.730161	0.619363
O	1.801573	1.330728	1.388384
O	4.017917	2.000292	0.863883
O	3.553677	-0.589310	1.109569
N	-1.319414	-0.173449	0.920933
N	-0.835759	-0.998835	1.851355
C	2.630202	-1.012874	-1.836592
C	1.311209	-1.699933	-1.539918
C	0.660261	0.581365	1.375018
C	-2.605457	-0.389561	0.390302
C	-0.441889	0.804730	0.595757
C	0.367399	-0.558390	2.141446
C	0.141539	-1.156639	-2.341416
C	5.403733	1.993206	0.451797
C	-3.458017	-1.303076	1.000917
C	-3.026511	0.297898	-0.742165
C	-4.722283	-1.525165	0.482996
C	-4.294435	0.082222	-1.255508
C	6.305429	1.495966	1.552478
C	-5.136255	-0.829880	-0.641684
H	3.465375	-1.503628	-1.340818
H	2.840448	-1.024570	-2.907956
H	1.450487	-2.759486	-1.774636
H	1.099985	-1.655171	-0.469264
H	-0.645260	1.579289	-0.123546
H	-0.030125	-0.097388	-2.145318
H	-0.778224	-1.689919	-2.099686
H	0.313915	-1.268826	-3.413819
H	0.980362	-1.054937	2.877874
H	5.628991	3.027052	0.195536
H	5.526073	1.397853	-0.456797
H	-3.142212	-1.844121	1.881043
H	-2.381616	1.001660	-1.249617
H	-5.377813	-2.237872	0.964658
H	-4.611438	0.623250	-2.136515
H	7.342386	1.583624	1.227081
H	6.189879	2.087456	2.460569
H	6.119418	0.449361	1.790716

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	1.730990
S2	P3	2.071896
S2	C9	1.835240
P3	O5	1.586608
P3	O4	1.623435
P3	O6	1.479184
O4	C11	1.365400
O5	C16	1.445805
N7	C12	1.407899
N7	C13	1.353744
N7	N8	1.334492
N8	C14	1.313672
C9	H23	1.088184
C9	H24	1.091861
C9	C10	1.516512
C10	H25	1.094141
C10	H26	1.092208
C10	C15	1.518452
C11	C14	1.404358
C11	C13	1.368165
C12	C18	1.390096
C12	C17	1.390762
C13	H27	1.076428
C14	H31	1.079170
C15	H29	1.090314
C15	H30	1.091947
C15	H28	1.090842
C16	H33	1.093140
C16	H32	1.088691
C16	C21	1.507250
C17	C19	1.384173
C17	H34	1.080317
C18	H35	1.081054
C18	C20	1.384799
C19	H36	1.081512
C19	C22	1.385532
C20	H37	1.081377
C20	C22	1.384692
C21	H38	1.090343
C21	H39	1.089881
C21	H40	1.089376

Solvation input


CPCM Dielectric	-0.02804281Eh
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	-2079.47589236	Eh
Nuclear Repulsion	2298.60836914	Eh
Electronic Energy	-4378.08426149	Eh
One Electron Energy	-7428.26961657	Eh
Two Electron Energy	3050.18535508	Eh
Potential Energy	-4153.01532315	Eh
Kinetic Energy	2073.53943079	Eh
Virial Ratio	2.00286296
Dispersion correction	-0.021470430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.59966	-27.86224	0.73742
y	-2.07208	2.87677	0.80469
z	-5.42769	3.80627	-1.62142
μ [Debye]			4.96809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47589236	Eh
Final Single Point Energy	-2079.49736279
CPCM Dielectric	-0.02804281	Eh
Nuclear Repulsion	2298.60836914	Eh
Dispersion correction	-0.021470430	Eh

Report data

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