Pyraclofos_CONF115_gas

Title:	Pyraclofos_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393753
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_CONF115_gas
Cl	-6.530275	-2.099081	0.360934
S	3.207855	-0.234694	-0.902531
P	2.779049	1.066795	0.666238
O	1.713259	2.115490	0.037364
O	3.984453	2.099877	0.745068
O	2.381022	0.386008	1.912618
N	-1.428575	0.707862	-0.599119
N	-1.139033	1.151804	-1.820528
C	2.814511	-1.857882	-0.149278
C	1.335776	-2.192005	-0.063939
C	0.525276	1.631446	-0.412834
C	-2.635756	0.027605	-0.368297
C	-0.447466	0.980741	0.296904
C	0.045105	1.710732	-1.730509
C	0.613599	-2.196456	-1.400989
C	5.107745	1.868264	1.604770
C	-2.799515	-0.757859	0.765586
C	-3.674209	0.140406	-1.285276
C	-3.999863	-1.408999	0.994464
C	-4.868322	-0.519668	-1.061877
C	6.085154	0.859527	1.039832
C	-5.033050	-1.287023	0.080607
H	3.285634	-1.906139	0.830822
H	3.333198	-2.565332	-0.799845
H	1.264741	-3.182273	0.396613
H	0.854268	-1.502479	0.630190
H	-0.503009	0.733443	1.342614
H	1.068867	-2.904050	-2.096656
H	0.629253	-1.213123	-1.870596
H	-0.430333	-2.483954	-1.275901
H	0.520866	2.149153	-2.593174
H	4.760398	1.561047	2.593402
H	5.584235	2.842435	1.707627
H	-1.994176	-0.889231	1.475495
H	-3.542841	0.742548	-2.172192
H	-4.122064	-2.017918	1.879126
H	-5.674461	-0.429070	-1.776346
H	6.975123	0.832621	1.669150
H	5.669201	-0.146798	1.012181
H	6.393375	1.125533	0.029616

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	1.726182
S2	C9	1.832171
S2	P3	2.082975
P3	O6	1.474910
P3	O5	1.589488
P3	O4	1.622083
O4	C11	1.359515
O5	C16	1.433359
N7	C12	1.404747
N7	C13	1.356427
N7	N8	1.331450
N8	C14	1.312512
C9	C10	1.518413
C9	H24	1.092135
C9	H23	1.088523
C10	H26	1.090464
C10	H25	1.094434
C10	C15	1.519626
C11	C13	1.368712
C11	C14	1.404677
C12	C18	1.389949
C12	C17	1.389051
C13	H27	1.075988
C14	H31	1.078310
C15	H29	1.089825
C15	H30	1.089998
C15	H28	1.091747
C16	C21	1.513946
C16	H33	1.089326
C16	H32	1.091982
C17	H34	1.081573
C17	C19	1.384631
C18	H35	1.080024
C18	C20	1.382574
C19	H36	1.080899
C19	C22	1.384734
C20	H37	1.080988
C20	C22	1.386088
C21	H38	1.090326
C21	H40	1.089172
C21	H39	1.089253

Total SCF energy

	Value	Units
Total Energy	-2079.45063536	Eh
Nuclear Repulsion	2311.85685945	Eh
Electronic Energy	-4391.30749481	Eh
One Electron Energy	-7454.31147960	Eh
Two Electron Energy	3063.00398479	Eh
Potential Energy	-4153.03560513	Eh
Kinetic Energy	2073.58496977	Eh
Virial Ratio	2.00282876
Dispersion correction	-0.021903850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.21577	-28.19312	1.02266
y	-6.95150	6.54863	-0.40287
z	0.12197	0.04535	0.16733
μ [Debye]			2.82601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45063536	Eh
Final Single Point Energy	-2079.47253921
Nuclear Repulsion	2311.85685945	Eh
Dispersion correction	-0.021903850	Eh

Report data

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