Pyraclofos_CONF533_gas

Title:	Pyraclofos_CONF533_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393701
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_CONF533_gas
Cl	-6.832474	-1.101808	-0.731370
S	2.958092	0.262292	-1.805229
P	3.247858	0.630892	0.209131
O	1.933175	1.457190	0.724766
O	4.291447	1.825322	0.136478
O	3.547858	-0.558145	1.026353
N	-1.246694	0.015234	0.812279
N	-0.710665	-0.630436	1.846716
C	2.768738	-1.561203	-1.784302
C	1.379099	-2.049170	-1.414706
C	0.786630	0.763017	0.951182
C	-2.574261	-0.248635	0.435666
C	-0.372516	0.875498	0.233286
C	0.523005	-0.194485	1.948859
C	0.288797	-1.585475	-2.366329
C	4.565080	2.707444	1.237195
C	-3.032056	0.091802	-0.830796
C	-3.435305	-0.861929	1.338724
C	-4.345313	-0.162591	-1.188750
C	-4.743292	-1.126381	0.976519
C	5.131430	2.002670	2.450453
C	-5.198281	-0.771877	-0.284082
H	3.525657	-1.970766	-1.118340
H	3.027998	-1.857103	-2.802816
H	1.415359	-3.142461	-1.404894
H	1.147682	-1.750728	-0.390985
H	-0.620875	1.509823	-0.599489
H	0.469805	-1.939199	-3.382886
H	0.232139	-0.496833	-2.401487
H	-0.686164	-1.959755	-2.054271
H	1.186660	-0.575759	2.707693
H	3.660198	3.261917	1.493927
H	5.286908	3.420571	0.841553
H	-2.371006	0.537059	-1.561825
H	-3.076614	-1.136152	2.319999
H	-4.695988	0.103729	-2.175923
H	-5.410148	-1.604782	1.680216
H	6.013604	1.417876	2.194605
H	5.424209	2.749732	3.188839
H	4.408947	1.337248	2.919827

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	1.726125
S2	P3	2.068206
S2	C9	1.833419
P3	O5	1.587772
P3	O4	1.636166
P3	O6	1.473656
O4	C11	1.359303
O5	C16	1.436869
N7	C13	1.356272
N7	C12	1.404955
N7	N8	1.332020
N8	C14	1.312413
C9	C10	1.518489
C9	H24	1.091853
C9	H23	1.088197
C10	H25	1.093936
C10	H26	1.091158
C10	C15	1.519657
C11	C13	1.368081
C11	C14	1.407717
C12	C17	1.389028
C12	C18	1.390338
C13	H27	1.075902
C14	H31	1.077793
C15	H29	1.090682
C15	H30	1.089961
C15	H28	1.091454
C16	H32	1.091862
C16	H33	1.089091
C16	C21	1.513094
C17	H34	1.081501
C17	C19	1.384735
C18	C20	1.382735
C18	H35	1.080166
C19	H36	1.080930
C19	C22	1.384633
C20	H37	1.081089
C20	C22	1.386291
C21	H39	1.090429
C21	H40	1.088614
C21	H38	1.088886

Total SCF energy

	Value	Units
Total Energy	-2079.45017145	Eh
Nuclear Repulsion	2298.12589786	Eh
Electronic Energy	-4377.57606930	Eh
One Electron Energy	-7426.88329510	Eh
Two Electron Energy	3049.30722579	Eh
Potential Energy	-4153.02807009	Eh
Kinetic Energy	2073.57789865	Eh
Virial Ratio	2.00283195
Dispersion correction	-0.021328766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.00143	-23.80283	0.19860
y	-0.86967	1.58619	0.71652
z	-0.03051	-0.32172	-0.35223
μ [Debye]			2.09126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45017145	Eh
Final Single Point Energy	-2079.47150021
Nuclear Repulsion	2298.12589786	Eh
Dispersion correction	-0.021328766	Eh

Report data

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