Pyraclofos_CONF434_gas

Title:	Pyraclofos_CONF434_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393713
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_CONF434_gas
Cl	-6.895198	-1.557775	0.766749
S	3.618951	-0.222417	-0.809294
P	2.624553	1.052615	0.497853
O	1.594447	1.915402	-0.405805
O	3.649602	2.243594	0.745798
O	2.037525	0.365796	1.662191
N	-1.555081	0.429304	-0.762954
N	-1.196037	0.471812	-2.044408
C	3.095808	-1.856464	-0.175938
C	1.704638	-2.269878	-0.617605
C	0.420546	1.322467	-0.760575
C	-2.817102	-0.072034	-0.399919
C	-0.605893	0.937180	0.059950
C	0.004371	1.004574	-2.063776
C	1.376267	-3.681392	-0.151046
C	4.809781	2.016715	1.557252
C	-3.043726	-0.546736	0.885685
C	-3.846358	-0.082754	-1.333209
C	-4.300507	-1.001645	1.247476
C	-5.098051	-0.549356	-0.975236
C	5.657007	3.265101	1.532459
C	-5.325488	-0.998305	0.316510
H	3.186225	-1.855460	0.909290
H	3.848955	-2.542263	-0.569601
H	0.973478	-1.568863	-0.211978
H	1.629486	-2.203697	-1.704763
H	-0.719800	1.013032	1.126937
H	1.426957	-3.762377	0.935661
H	2.067431	-4.414437	-0.570302
H	0.370010	-3.967383	-0.455692
H	0.533985	1.149059	-2.991780
H	5.370681	1.162614	1.165140
H	4.500246	1.774962	2.576957
H	-2.243921	-0.585426	1.613013
H	-3.664893	0.276317	-2.335713
H	-4.474409	-1.367891	2.249514
H	-5.899618	-0.552351	-1.700500
H	5.985422	3.501992	0.521093
H	5.113356	4.121778	1.929249
H	6.543286	3.114493	2.148596

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	1.726184
S2	P3	2.079223
S2	C9	1.828914
P3	O5	1.590796
P3	O4	1.619295
P3	O6	1.473772
O4	C11	1.362159
O5	C16	1.433857
N7	C13	1.355015
N7	C12	1.405643
N7	N8	1.331482
N8	C14	1.313465
C9	H24	1.092026
C9	H23	1.088989
C9	C10	1.517015
C10	C15	1.522457
C10	H26	1.091760
C10	H25	1.091123
C11	C13	1.369410
C11	C14	1.404489
C12	C18	1.389429
C12	C17	1.389057
C13	H27	1.075727
C14	H31	1.078220
C15	H28	1.090899
C15	H29	1.091255
C15	H30	1.089566
C16	C21	1.508931
C16	H33	1.092728
C16	H32	1.094463
C17	H34	1.081754
C17	C19	1.384678
C18	H35	1.080220
C18	C20	1.382967
C19	H36	1.080952
C19	C22	1.384664
C20	H37	1.080984
C20	C22	1.386323
C21	H39	1.089447
C21	H40	1.089861
C21	H38	1.089420

Total SCF energy

	Value	Units
Total Energy	-2079.45362873	Eh
Nuclear Repulsion	2258.57190316	Eh
Electronic Energy	-4338.02553188	Eh
One Electron Energy	-7347.81718803	Eh
Two Electron Energy	3009.79165615	Eh
Potential Energy	-4153.04199298	Eh
Kinetic Energy	2073.58836426	Eh
Virial Ratio	2.00282856
Dispersion correction	-0.018977418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.56001	-30.48678	1.07323
y	-5.80801	5.60493	-0.20308
z	2.76998	-2.51238	0.25761
μ [Debye]			2.85251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45362873	Eh
Final Single Point Energy	-2079.47260614
Nuclear Repulsion	2258.57190316	Eh
Dispersion correction	-0.018977418	Eh

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