Pyraclofos_CONF41_gas

Title:	Pyraclofos_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393715
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_CONF41_gas
Cl	-6.656290	-1.720650	0.173297
S	3.464295	-0.273880	-0.979452
P	2.930331	0.244923	0.965019
O	1.973877	1.557272	0.793113
O	4.190850	0.922613	1.644694
O	2.343581	-0.870146	1.723458
N	-1.308010	0.753290	-0.115649
N	-1.004233	1.566692	-1.124621
C	2.816676	-1.986109	-1.072845
C	1.322085	-2.088434	-1.316593
C	0.734349	1.374836	0.263059
C	-2.576588	0.152047	-0.052770
C	-0.284438	0.607007	0.760438
C	0.234304	1.950566	-0.916543
C	0.858998	-1.455324	-2.618118
C	4.675679	2.255008	1.450431
C	-2.776640	-0.992402	0.708523
C	-3.637129	0.707781	-0.758102
C	-4.034229	-1.566361	0.784261
C	-4.890102	0.126247	-0.692822
C	5.136901	2.536308	0.036946
C	-5.088433	-1.004681	0.083867
H	3.110231	-2.509184	-0.164938
H	3.376951	-2.422072	-1.902752
H	1.072324	-3.153713	-1.315834
H	0.789858	-1.654939	-0.469479
H	-0.340777	0.011189	1.654380
H	-0.218305	-1.562559	-2.741426
H	1.339931	-1.922613	-3.479511
H	1.083941	-0.389283	-2.646592
H	0.730808	2.617736	-1.603267
H	5.511742	2.343044	2.143033
H	3.913037	2.971968	1.759683
H	-1.956660	-1.462506	1.234605
H	-3.477724	1.591757	-1.358132
H	-4.185941	-2.456013	1.379103
H	-5.714518	0.559850	-1.241493
H	5.606484	3.519996	0.005574
H	5.869113	1.803202	-0.299294
H	4.310855	2.550695	-0.674725

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	1.725916
S2	P3	2.082124
S2	C9	1.832992
P3	O4	1.632978
P3	O5	1.584339
P3	O6	1.470675
O4	C11	1.360393
O5	C16	1.431109
N7	C12	1.405253
N7	C13	1.355222
N7	N8	1.331138
N8	C14	1.313252
C9	H23	1.088153
C9	H24	1.092116
C9	C10	1.517790
C10	C15	1.519620
C10	H25	1.094167
C10	H26	1.090314
C11	C14	1.404625
C11	C13	1.369260
C12	C18	1.389633
C12	C17	1.389011
C13	H27	1.075781
C14	H31	1.078528
C15	H29	1.091629
C15	H30	1.089887
C15	H28	1.089627
C16	H32	1.089242
C16	H33	1.091463
C16	C21	1.513207
C17	H34	1.081724
C17	C19	1.384448
C18	H35	1.080213
C18	C20	1.382890
C19	H36	1.080895
C19	C22	1.384696
C20	C22	1.386210
C20	H37	1.081070
C21	H38	1.090474
C21	H40	1.090429
C21	H39	1.089328

Total SCF energy

	Value	Units
Total Energy	-2079.44871773	Eh
Nuclear Repulsion	2312.53793127	Eh
Electronic Energy	-4391.98664900	Eh
One Electron Energy	-7455.65019961	Eh
Two Electron Energy	3063.66355061	Eh
Potential Energy	-4153.02859020	Eh
Kinetic Energy	2073.57987246	Eh
Virial Ratio	2.00283030
Dispersion correction	-0.021393851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.84721	-25.11202	0.73519
y	2.38612	-1.85153	0.53458
z	-10.29124	9.88585	-0.40539
μ [Debye]			2.52986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.44871773	Eh
Final Single Point Energy	-2079.47011159
Nuclear Repulsion	2312.53793127	Eh
Dispersion correction	-0.021393851	Eh

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