Pyraclofos_CONF415_gas

Title:	Pyraclofos_CONF415_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393714
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_CONF415_gas
Cl	-6.695161	-1.400757	0.981120
S	3.680344	-0.844554	-0.592147
P	2.889540	0.899309	0.186561
O	1.893386	1.492829	-0.963808
O	4.108585	1.901981	0.013868
O	2.243596	0.777239	1.507522
N	-1.322937	0.107151	-0.942396
N	-0.946932	-0.237911	-2.172158
C	3.076010	-2.058734	0.640998
C	1.632039	-2.485339	0.448876
C	0.691899	0.885006	-1.152285
C	-2.597635	-0.254833	-0.473553
C	-0.360042	0.795024	-0.279745
C	0.274356	0.220816	-2.318102
C	1.355995	-3.157493	-0.885622
C	3.992125	3.285174	0.394744
C	-2.887326	-0.230583	0.884843
C	-3.576018	-0.644803	-1.380616
C	-4.150704	-0.576454	1.333777
C	-4.833594	-1.001906	-0.930384
C	4.318271	3.490514	1.856372
C	-5.121265	-0.962024	0.424835
H	3.243820	-1.648711	1.634915
H	3.752675	-2.906219	0.513584
H	1.392019	-3.173782	1.264847
H	0.979252	-1.621307	0.583560
H	-0.475788	1.175726	0.719509
H	1.961682	-4.057049	-1.010176
H	1.572369	-2.490383	-1.719597
H	0.308942	-3.447484	-0.965520
H	0.819575	0.071127	-3.236411
H	2.995372	3.666712	0.158513
H	4.699537	3.816035	-0.241668
H	-2.133500	0.036394	1.612836
H	-3.348257	-0.671643	-2.435967
H	-4.370513	-0.555907	2.391895
H	-5.592176	-1.305393	-1.638127
H	5.315018	3.119466	2.092697
H	4.294214	4.556164	2.087468
H	3.599502	2.987304	2.500866

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	1.726004
S2	P3	2.067079
S2	C9	1.833057
P3	O5	1.587843
P3	O4	1.633382
P3	O6	1.475494
O4	C11	1.359611
O5	C16	1.439393
N7	C12	1.405596
N7	C13	1.356260
N7	N8	1.331451
N8	C14	1.312735
C9	H24	1.091944
C9	H23	1.088187
C9	C10	1.517878
C10	C15	1.519499
C10	H25	1.094245
C10	H26	1.091248
C11	C14	1.405212
C11	C13	1.369672
C12	C17	1.389154
C12	C18	1.389990
C13	H27	1.075565
C14	H31	1.078407
C15	H28	1.091591
C15	H29	1.089664
C15	H30	1.089403
C16	C21	1.511586
C16	H32	1.093112
C16	H33	1.089617
C17	H34	1.081436
C17	C19	1.384663
C18	H35	1.079982
C18	C20	1.382653
C19	C22	1.384496
C19	H36	1.080903
C20	C22	1.385988
C20	H37	1.080949
C21	H38	1.089509
C21	H39	1.090685
C21	H40	1.088679

Total SCF energy

	Value	Units
Total Energy	-2079.45170123	Eh
Nuclear Repulsion	2289.72879388	Eh
Electronic Energy	-4369.18049511	Eh
One Electron Energy	-7410.20968352	Eh
Two Electron Energy	3041.02918841	Eh
Potential Energy	-4153.03685157	Eh
Kinetic Energy	2073.58515034	Eh
Virial Ratio	2.00282918
Dispersion correction	-0.020395474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.60770	-24.07439	0.53331
y	-0.37027	0.73913	0.36886
z	3.63001	-3.39540	0.23461
μ [Debye]			1.75277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45170123	Eh
Final Single Point Energy	-2079.4720967
Nuclear Repulsion	2289.72879388	Eh
Dispersion correction	-0.020395474	Eh

Report data

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