Pyraclofos_CONF455_gas

Title:	Pyraclofos_CONF455_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393712
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_CONF455_gas
Cl	-6.578368	-1.624652	1.126556
S	3.462694	-0.473679	-1.255465
P	2.891999	0.880808	0.198092
O	1.819874	1.885965	-0.513887
O	4.154023	1.843118	0.238094
O	2.392031	0.294027	1.456255
N	-1.419746	0.572503	-0.699352
N	-1.194097	0.767212	-1.996671
C	2.864271	-2.036003	-0.511065
C	1.375772	-2.275431	-0.681626
C	0.581907	1.399457	-0.797704
C	-2.642854	0.032471	-0.269329
C	-0.371327	0.945238	0.074796
C	0.019742	1.262121	-2.078101
C	0.965672	-3.636677	-0.135802
C	4.210499	2.973124	1.125587
C	-3.783863	0.210560	-1.041304
C	-2.715459	-0.676034	0.922728
C	-4.993205	-0.306337	-0.613760
C	-3.928817	-1.181674	1.357595
C	4.745375	2.584772	2.484840
C	-5.064717	-0.993584	0.588288
H	3.156173	-2.057412	0.537998
H	3.443537	-2.803681	-1.028150
H	0.824204	-1.492563	-0.160317
H	1.108070	-2.193661	-1.736889
H	-0.373607	0.884971	1.149118
H	-0.107136	-3.791888	-0.248027
H	1.202646	-3.727284	0.925368
H	1.471311	-4.450465	-0.658123
H	0.459326	1.504104	-3.032592
H	3.228779	3.445900	1.210064
H	4.871778	3.686475	0.634873
H	-3.721255	0.751851	-1.974161
H	-1.826999	-0.859785	1.512186
H	-5.881962	-0.164886	-1.212566
H	-3.983213	-1.732680	2.285878
H	5.722569	2.110405	2.401710
H	4.857966	3.477906	3.100233
H	4.071519	1.901005	2.998311

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	1.726012
S2	P3	2.067161
S2	C9	1.831147
P3	O4	1.633005
P3	O5	1.587560
P3	O6	1.475552
O4	C11	1.360075
O5	C16	1.437966
N7	C12	1.404474
N7	C13	1.355514
N7	N8	1.331114
N8	C14	1.313381
C9	H23	1.089127
C9	H24	1.091905
C9	C10	1.517250
C10	C15	1.522858
C10	H26	1.091756
C10	H25	1.090354
C11	C13	1.369754
C11	C14	1.405100
C12	C17	1.389087
C12	C18	1.388615
C13	H27	1.076014
C14	H31	1.078352
C15	H30	1.091211
C15	H29	1.091077
C15	H28	1.089771
C16	H32	1.092899
C16	H33	1.089477
C16	C21	1.511449
C17	H34	1.080342
C17	C19	1.382926
C18	C20	1.384564
C18	H35	1.081936
C19	H36	1.080956
C19	C22	1.386485
C20	H37	1.080868
C20	C22	1.384731
C21	H39	1.090447
C21	H40	1.088702
C21	H38	1.089423

Total SCF energy

	Value	Units
Total Energy	-2079.45176156	Eh
Nuclear Repulsion	2282.66211922	Eh
Electronic Energy	-4362.11388077	Eh
One Electron Energy	-7396.02935396	Eh
Two Electron Energy	3033.91547319	Eh
Potential Energy	-4153.04234063	Eh
Kinetic Energy	2073.59057907	Eh
Virial Ratio	2.00282659
Dispersion correction	-0.019937873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.51456	-23.97865	0.53591
y	-4.17180	4.37781	0.20601
z	4.68856	-4.40133	0.28723
μ [Debye]			1.63179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45176156	Eh
Final Single Point Energy	-2079.47169943
Nuclear Repulsion	2282.66211922	Eh
Dispersion correction	-0.019937873	Eh

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