Pyraclofos_CONF119_gas

Title:	Pyraclofos_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393752
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_CONF119_gas
Cl	-6.767916	-1.860346	0.147065
S	3.326259	0.117626	-1.080468
P	2.815561	0.422978	0.918599
O	1.764637	1.662976	0.826614
O	4.028773	1.160777	1.625330
O	2.345111	-0.775327	1.628194
N	-1.483391	0.751370	-0.104709
N	-1.207289	1.592232	-1.099618
C	3.282911	-1.714002	-1.204590
C	2.170289	-2.204139	-2.117277
C	0.534708	1.438866	0.287489
C	-2.736078	0.116366	-0.051084
C	-0.455217	0.625732	0.769187
C	0.015837	2.017781	-0.881826
C	0.769288	-1.872979	-1.630053
C	4.729389	2.268557	1.044915
C	-2.906864	-1.045022	0.690832
C	-3.810948	0.657488	-0.746315
C	-4.149914	-1.651016	0.757685
C	-5.049080	0.044178	-0.690334
C	6.151217	1.873236	0.726490
C	-5.218394	-1.103940	0.067722
H	3.175874	-2.121337	-0.200533
H	4.259400	-2.009808	-1.586639
H	2.318259	-1.811794	-3.126248
H	2.288233	-3.289331	-2.195247
H	-0.488343	0.007512	1.648941
H	0.018380	-2.362924	-2.249101
H	0.577075	-0.801813	-1.670464
H	0.621627	-2.199432	-0.599674
H	0.488968	2.713263	-1.556563
H	4.696276	3.074974	1.778029
H	4.225075	2.633291	0.145574
H	-2.074494	-1.503810	1.207025
H	-3.674535	1.555418	-1.330928
H	-4.279250	-2.554456	1.336706
H	-5.884352	0.466894	-1.230886
H	6.670231	1.514644	1.614416
H	6.178198	1.092249	-0.032438
H	6.695717	2.736559	0.343254

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	1.726112
S2	P3	2.085742
S2	C9	1.836341
P3	O4	1.628035
P3	O5	1.586096
P3	O6	1.469960
O4	C11	1.361472
O5	C16	1.433500
N7	C12	1.405464
N7	C13	1.355220
N7	N8	1.331587
N8	C14	1.313226
C9	H24	1.089492
C9	H23	1.088811
C9	C10	1.520250
C10	H26	1.094364
C10	C15	1.519822
C10	H25	1.092635
C11	C14	1.404161
C11	C13	1.368639
C12	C18	1.389786
C12	C17	1.388679
C13	H27	1.075760
C14	H31	1.078340
C15	H30	1.090897
C15	H29	1.089025
C15	H28	1.089555
C16	H32	1.090349
C16	H33	1.093699
C16	C21	1.509724
C17	H34	1.081564
C17	C19	1.384511
C18	H35	1.080120
C18	C20	1.382843
C19	H36	1.080832
C19	C22	1.384554
C20	C22	1.386179
C20	H37	1.081002
C21	H39	1.089330
C21	H40	1.090265
C21	H38	1.089209

Total SCF energy

	Value	Units
Total Energy	-2079.44946887	Eh
Nuclear Repulsion	2286.47850613	Eh
Electronic Energy	-4365.92797501	Eh
One Electron Energy	-7403.57413985	Eh
Two Electron Energy	3037.64616484	Eh
Potential Energy	-4153.02898210	Eh
Kinetic Energy	2073.57951323	Eh
Virial Ratio	2.00283083
Dispersion correction	-0.020472976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.10741	-30.08971	1.01770
y	-0.81072	1.12933	0.31861
z	-8.32070	7.75831	-0.56239
μ [Debye]			3.06443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.44946887	Eh
Final Single Point Energy	-2079.46994185
Nuclear Repulsion	2286.47850613	Eh
Dispersion correction	-0.020472976	Eh

Report data

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