Pyraclofos_CONF663_gas

Title:	Pyraclofos_CONF663_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393698
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_CONF663_gas
Cl	-7.491966	0.982412	0.488724
S	4.339981	0.016228	-1.504837
P	2.767520	0.237510	-0.183098
O	1.537479	-0.503240	-0.936723
O	2.341563	1.762411	-0.385975
O	3.030604	-0.232107	1.189343
N	-1.754962	-0.399048	0.239562
N	-1.236440	-1.196959	1.171216
C	5.190804	-1.410767	-0.739240
C	4.479433	-2.734859	-0.953257
C	0.342864	-0.590317	-0.281782
C	-3.119166	-0.064783	0.289425
C	-0.827107	0.001621	-0.665736
C	0.034922	-1.326699	0.876635
C	5.285845	-3.894348	-0.384467
C	3.067877	2.808303	0.278056
C	-3.677516	0.796376	-0.647120
C	-3.921637	-0.601330	1.290804
C	-5.022547	1.118111	-0.586840
C	-5.264958	-0.278712	1.350581
C	2.536330	3.066921	1.668705
C	-5.814819	0.580261	0.412373
H	5.335326	-1.198623	0.319404
H	6.174430	-1.416680	-1.212939
H	3.498894	-2.703752	-0.475104
H	4.300717	-2.884269	-2.019763
H	-1.037854	0.647779	-1.498874
H	5.450890	-3.775368	0.687083
H	6.262434	-3.976686	-0.864080
H	4.766297	-4.840384	-0.533472
H	0.690959	-1.923380	1.489168
H	2.948768	3.686465	-0.356117
H	4.135520	2.569726	0.303332
H	-3.081847	1.232986	-1.436151
H	-3.490792	-1.269047	2.021812
H	-5.448433	1.789071	-1.319393
H	-5.882936	-0.698811	2.131798
H	3.060150	3.917977	2.105151
H	1.473256	3.304010	1.645674
H	2.685824	2.206699	2.318247

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	1.726377
S2	P3	2.066057
S2	C9	1.829304
P3	O5	1.596221
P3	O6	1.474228
P3	O4	1.621623
O4	C11	1.365150
O5	C16	1.436092
N7	C12	1.405444
N7	N8	1.331731
N7	C13	1.356840
N8	C14	1.311477
C9	H23	1.089320
C9	H24	1.091763
C9	C10	1.518246
C10	H26	1.091649
C10	C15	1.522576
C10	H25	1.091355
C11	C14	1.406775
C11	C13	1.366252
C12	C17	1.389412
C12	C18	1.390900
C13	H27	1.075199
C14	H31	1.077780
C15	H28	1.090695
C15	H30	1.089549
C15	H29	1.091116
C16	H33	1.094267
C16	H32	1.089739
C16	C21	1.511069
C17	C19	1.384289
C17	H34	1.080750
C18	H35	1.079744
C18	C20	1.382811
C19	C22	1.383981
C19	H36	1.080833
C20	H37	1.081055
C20	C22	1.385791
C21	H40	1.088226
C21	H38	1.090490
C21	H39	1.089435

Total SCF energy

	Value	Units
Total Energy	-2079.45121978	Eh
Nuclear Repulsion	2213.53129474	Eh
Electronic Energy	-4292.98251452	Eh
One Electron Energy	-7257.83488858	Eh
Two Electron Energy	2964.85237406	Eh
Potential Energy	-4153.03705972	Eh
Kinetic Energy	2073.58583994	Eh
Virial Ratio	2.00282862
Dispersion correction	-0.017569192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.25411	-37.34217	0.91194
y	-6.56891	7.07039	0.50148
z	2.36188	-2.98620	-0.62432
μ [Debye]			3.08480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45121978	Eh
Final Single Point Energy	-2079.46878897
Nuclear Repulsion	2213.53129474	Eh
Dispersion correction	-0.017569192	Eh

Report data

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