Pyraclofos_CONF309_gas

Title:	Pyraclofos_CONF309_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393724
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_CONF309_gas
Cl	-7.117450	1.200121	0.097888
S	2.993021	-0.611576	-1.575949
P	2.944237	0.329049	0.281494
O	1.906025	-0.487171	1.212223
O	2.071210	1.635422	-0.010490
O	4.255755	0.483351	0.926324
N	-1.509720	-0.598187	0.466224
N	-1.162603	-1.802468	0.015503
C	4.686734	-1.313613	-1.589029
C	4.751938	-2.774363	-1.178648
C	0.626187	-0.732459	0.818109
C	-2.846543	-0.173244	0.386497
C	-0.454788	0.094371	0.958402
C	0.130329	-1.903547	0.219086
C	4.371761	-3.035848	0.269113
C	2.607360	2.724862	-0.772821
C	-3.704369	-0.760376	-0.535708
C	-3.316081	0.829053	1.225236
C	-5.019148	-0.339272	-0.621196
C	-4.628402	1.259131	1.130965
C	3.401218	3.677274	0.091743
C	-5.477580	0.672679	0.208061
H	5.318941	-0.690719	-0.957642
H	5.020768	-1.188429	-2.619407
H	4.126037	-3.370828	-1.846481
H	5.780986	-3.104212	-1.351321
H	-0.525715	1.100509	1.332286
H	3.319490	-2.820776	0.452851
H	4.955668	-2.420746	0.953657
H	4.538168	-4.080917	0.528665
H	0.668281	-2.795694	-0.059293
H	1.742999	3.222368	-1.212291
H	3.214156	2.341568	-1.598672
H	-3.341086	-1.547026	-1.180755
H	-2.675451	1.270647	1.976298
H	-5.685061	-0.796870	-1.339272
H	-4.989810	2.038442	1.786805
H	2.795024	4.067114	0.908779
H	4.280330	3.194916	0.515281
H	3.733893	4.523083	-0.510777

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	2.082606
S2	C9	1.833491
P3	O5	1.598137
P3	O6	1.469590
P3	O4	1.615660
O4	C11	1.361425
O5	C16	1.433696
N7	C12	1.405001
N7	N8	1.331891
N7	C13	1.354532
N8	C14	1.312759
C9	H23	1.089189
C9	C10	1.518702
C9	H24	1.090380
C10	C15	1.519513
C10	H25	1.092485
C10	H26	1.094329
C11	C14	1.405756
C11	C13	1.368151
C12	C18	1.388722
C12	C17	1.389623
C13	H27	1.075701
C14	H31	1.078338
C15	H30	1.089600
C15	H28	1.089628
C15	H29	1.089907
C16	C21	1.511546
C16	H33	1.094141
C16	H32	1.089847
C17	H34	1.080221
C17	C19	1.383214
C18	C20	1.384211
C18	H35	1.081437
C19	H36	1.080958
C19	C22	1.386316
C20	H37	1.080772
C20	C22	1.384479
C21	H38	1.089493
C21	H39	1.088527
C21	H40	1.090457

Total SCF energy

	Value	Units
Total Energy	-2079.44970669	Eh
Nuclear Repulsion	2255.99316009	Eh
Electronic Energy	-4335.44286678	Eh
One Electron Energy	-7342.53272595	Eh
Two Electron Energy	3007.08985917	Eh
Potential Energy	-4153.03577152	Eh
Kinetic Energy	2073.58606483	Eh
Virial Ratio	2.00282778
Dispersion correction	-0.018979047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.09760	-36.81519	0.28241
y	-2.99942	3.57479	0.57536
z	-4.48836	3.71061	-0.77776
μ [Debye]			2.56168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.44970669	Eh
Final Single Point Energy	-2079.46868574
Nuclear Repulsion	2255.99316009	Eh
Dispersion correction	-0.018979047	Eh

Report data

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