Pyraclofos_CONF678_gas

Title:	Pyraclofos_CONF678_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393694
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_CONF678_gas
Cl	-6.956517	-0.407313	1.435871
S	4.602761	-0.426177	-0.704117
P	2.777219	0.176652	0.033124
O	1.870980	0.183803	-1.320282
O	3.069494	1.718951	0.305554
O	2.170648	-0.582113	1.144698
N	-1.558320	0.604844	-0.722809
N	-1.368216	1.586460	-1.601343
C	4.241730	-2.181757	-1.088229
C	4.321298	-3.103897	0.116071
C	0.552935	0.515830	-1.212693
C	-2.839289	0.373330	-0.193593
C	-0.418888	-0.080357	-0.454149
C	-0.091893	1.553045	-1.907705
C	4.110689	-4.557820	-0.286878
C	2.795239	2.326196	1.579560
C	-3.001103	-0.379540	0.962594
C	-3.953624	0.900939	-0.835250
C	-4.268800	-0.624321	1.462307
C	-5.218809	0.665761	-0.328884
C	1.347260	2.739403	1.700828
C	-5.375250	-0.102376	0.814257
H	4.995772	-2.447190	-1.831765
H	3.275267	-2.247098	-1.590005
H	5.296567	-2.986666	0.592810
H	3.575894	-2.804624	0.853218
H	-0.370003	-0.922548	0.212710
H	3.132475	-4.708662	-0.746025
H	4.169447	-5.214389	0.580805
H	4.865485	-4.890226	-1.001556
H	0.330459	2.254144	-2.610092
H	3.454225	3.192605	1.625371
H	3.073942	1.648483	2.388784
H	-2.147240	-0.769557	1.499488
H	-3.826864	1.494515	-1.728623
H	-4.389317	-1.211682	2.361613
H	-6.084109	1.075570	-0.830763
H	0.686111	1.873477	1.708779
H	1.199303	3.280371	2.636054
H	1.050037	3.394206	0.882164

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	1.726209
S2	C9	1.833016
S2	P3	2.059012
P3	O6	1.476228
P3	O5	1.593213
P3	O4	1.628812
O4	C11	1.363473
O5	C16	1.437725
N7	N8	1.330989
N7	C13	1.356460
N7	C12	1.405187
N8	C14	1.313002
C9	H24	1.090917
C9	H23	1.091732
C9	C10	1.518885
C10	C15	1.523357
C10	H25	1.091867
C10	H26	1.090219
C11	C13	1.369404
C11	C14	1.405226
C12	C17	1.389160
C12	C18	1.389906
C13	H27	1.075349
C14	H31	1.078549
C15	H29	1.089683
C15	H30	1.091318
C15	H28	1.091087
C16	H33	1.091702
C16	C21	1.510659
C16	H32	1.089507
C17	C19	1.384444
C17	H34	1.081411
C18	C20	1.382899
C18	H35	1.080054
C19	H36	1.080865
C19	C22	1.384423
C20	H37	1.081004
C20	C22	1.386102
C21	H39	1.090498
C21	H38	1.089499
C21	H40	1.089642

Total SCF energy

	Value	Units
Total Energy	-2079.45094052	Eh
Nuclear Repulsion	2241.84555896	Eh
Electronic Energy	-4321.29649948	Eh
One Electron Energy	-7314.36355330	Eh
Two Electron Energy	2993.06705382	Eh
Potential Energy	-4153.02936062	Eh
Kinetic Energy	2073.57842010	Eh
Virial Ratio	2.00283207
Dispersion correction	-0.018667828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.18751	-27.53181	0.65570
y	-8.76124	8.56313	-0.19811
z	2.42624	-2.31414	0.11210
μ [Debye]			1.76424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45094052	Eh
Final Single Point Energy	-2079.46960834
Nuclear Repulsion	2241.84555896	Eh
Dispersion correction	-0.018667828	Eh

Report data

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