Pyraclofos_CONF292_gas

Title:	Pyraclofos_CONF292_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393726
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_CONF292_gas
Cl	-6.732920	-1.419750	1.010643
S	3.658785	-0.361950	-1.038893
P	2.775764	1.037625	0.218081
O	1.740715	1.890477	-0.690829
O	3.859455	2.193033	0.349847
O	2.204240	0.441638	1.439834
N	-1.458903	0.475237	-0.836331
N	-1.153635	0.439802	-2.132162
C	3.073299	-1.926779	-0.293158
C	1.638628	-2.280626	-0.636691
C	0.534929	1.318777	-0.965207
C	-2.706927	0.003738	-0.393425
C	-0.464615	1.004657	-0.083263
C	0.056108	0.941734	-2.230654
C	1.256809	-3.641621	-0.070430
C	5.024890	1.999495	1.162700
C	-2.891048	-0.368427	0.932221
C	-3.764982	-0.086083	-1.289757
C	-4.131789	-0.802631	1.367205
C	-5.000648	-0.531864	-0.857608
C	4.768327	2.365931	2.606890
C	-5.184516	-0.880630	0.471267
H	3.223291	-1.875788	0.784142
H	3.763457	-2.675474	-0.687724
H	0.971907	-1.517120	-0.233833
H	1.506039	-2.270512	-1.720240
H	-0.529160	1.138703	0.981986
H	1.362396	-3.663980	1.015153
H	1.880054	-4.438042	-0.480237
H	0.220338	-3.882451	-0.304716
H	0.548290	1.023120	-3.186500
H	5.788705	2.642068	0.726103
H	5.381085	0.968371	1.074721
H	-2.070479	-0.345196	1.636557
H	-3.617804	0.192658	-2.322868
H	-4.271198	-1.090019	2.399865
H	-5.823558	-0.598315	-1.555385
H	4.420753	3.394556	2.695969
H	4.027348	1.709820	3.060394
H	5.694952	2.275325	3.174571

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	1.726016
S2	C9	1.829646
S2	P3	2.078105
P3	O5	1.589565
P3	O4	1.620124
P3	O6	1.474626
O4	C11	1.362367
O5	C16	1.434024
N7	C12	1.405717
N7	C13	1.354993
N7	N8	1.331774
N8	C14	1.313436
C9	H23	1.088886
C9	C10	1.517071
C9	H24	1.092037
C10	C15	1.522742
C10	H26	1.091678
C10	H25	1.090758
C11	C13	1.369520
C11	C14	1.404559
C12	C18	1.389590
C12	C17	1.389152
C13	H27	1.075588
C14	H31	1.078197
C15	H29	1.091175
C15	H28	1.090935
C15	H30	1.089569
C16	H33	1.094455
C16	C21	1.511881
C16	H32	1.089463
C17	C19	1.384624
C17	H34	1.081648
C18	H35	1.080128
C18	C20	1.382875
C19	H36	1.080932
C19	C22	1.384566
C20	H37	1.080967
C20	C22	1.386129
C21	H40	1.090461
C21	H38	1.089409
C21	H39	1.088668

Total SCF energy

	Value	Units
Total Energy	-2079.45314750	Eh
Nuclear Repulsion	2274.16006369	Eh
Electronic Energy	-4353.61321120	Eh
One Electron Energy	-7378.99785875	Eh
Two Electron Energy	3025.38464755	Eh
Potential Energy	-4153.04143699	Eh
Kinetic Energy	2073.58828948	Eh
Virial Ratio	2.00282836
Dispersion correction	-0.019503866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.37450	-27.37168	1.00282
y	-7.86965	7.61227	-0.25738
z	5.54646	-5.21587	0.33059
μ [Debye]			2.76249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.4531475	Eh
Final Single Point Energy	-2079.47265137
Nuclear Repulsion	2274.16006369	Eh
Dispersion correction	-0.019503866	Eh

Report data

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