Pyraclofos_CONF305_gas

Title:	Pyraclofos_CONF305_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393725
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_CONF305_gas
Cl	-6.627682	-1.941584	0.538777
S	3.352806	-0.159823	-1.107579
P	2.782159	1.066497	0.472879
O	1.684655	2.098126	-0.128504
O	3.951151	2.137686	0.586436
O	2.373113	0.317860	1.675655
N	-1.467018	0.663728	-0.643191
N	-1.129972	0.898374	-1.910285
C	2.772372	-1.796446	-0.531382
C	1.282369	-2.024615	-0.703388
C	0.497904	1.575094	-0.540870
C	-2.694698	0.045152	-0.351071
C	-0.509955	1.061592	0.230775
C	0.062101	1.446163	-1.870009
C	0.887819	-3.442819	-0.314433
C	5.228599	1.764154	1.119695
C	-2.875588	-0.636030	0.845416
C	-3.730509	0.106701	-1.275541
C	-4.089855	-1.240211	1.125346
C	-4.938475	-0.507649	-1.001156
C	5.271527	1.899697	2.624466
C	-5.117702	-1.176650	0.199651
H	3.078372	-1.927101	0.505574
H	3.346169	-2.501348	-1.136783
H	0.738267	-1.313847	-0.081077
H	0.993300	-1.820527	-1.736174
H	-0.602374	0.976163	1.299504
H	1.142179	-3.655418	0.724924
H	1.387851	-4.186681	-0.936722
H	-0.186085	-3.589466	-0.427192
H	0.575679	1.729072	-2.774838
H	5.943929	2.435722	0.645806
H	5.485954	0.747051	0.808089
H	-2.069863	-0.725621	1.561613
H	-3.585455	0.629424	-2.209559
H	-4.225744	-1.771807	2.056584
H	-5.742936	-0.459666	-1.721671
H	5.023293	2.913834	2.935365
H	4.580855	1.210740	3.107675
H	6.278145	1.677352	2.979933

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	1.726317
S2	C9	1.829601
S2	P3	2.080227
P3	O5	1.589617
P3	O4	1.621862
P3	O6	1.474600
O4	C11	1.360877
O5	C16	1.433794
N7	C12	1.405407
N7	C13	1.355759
N7	N8	1.331986
N8	C14	1.312529
C9	C10	1.517154
C9	H23	1.089029
C9	H24	1.092081
C10	C15	1.522583
C10	H26	1.091723
C10	H25	1.090188
C11	C13	1.369270
C11	C14	1.404691
C12	C18	1.389726
C12	C17	1.388636
C13	H27	1.076114
C14	H31	1.078200
C15	H28	1.090945
C15	H29	1.091149
C15	H30	1.089720
C16	H33	1.094453
C16	C21	1.511473
C16	H32	1.089620
C17	H34	1.081738
C17	C19	1.384861
C18	H35	1.080125
C18	C20	1.382713
C19	H36	1.080863
C19	C22	1.384710
C20	H37	1.081019
C20	C22	1.386226
C21	H40	1.090447
C21	H38	1.089382
C21	H39	1.088660

Total SCF energy

	Value	Units
Total Energy	-2079.45239120	Eh
Nuclear Repulsion	2286.59557045	Eh
Electronic Energy	-4366.04796165	Eh
One Electron Energy	-7403.79280219	Eh
Two Electron Energy	3037.74484054	Eh
Potential Energy	-4153.03903237	Eh
Kinetic Energy	2073.58664117	Eh
Virial Ratio	2.00282879
Dispersion correction	-0.020213204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.13370	-27.23308	0.90062
y	-7.66737	7.32457	-0.34280
z	4.28320	-4.17367	0.10953
μ [Debye]			2.46519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.4523912	Eh
Final Single Point Energy	-2079.4726044
Nuclear Repulsion	2286.59557045	Eh
Dispersion correction	-0.020213204	Eh

Report data

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