Pyraclofos_CONF496_gas

Title:	Pyraclofos_CONF496_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393706
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_CONF496_gas
Cl	-6.886847	-1.985226	0.193312
S	2.767931	0.966589	-1.496022
P	2.663639	0.310198	0.473394
O	1.689572	1.372516	1.202678
O	3.993925	0.817114	1.181152
O	2.295184	-1.113538	0.598484
N	-1.721456	0.834471	0.610262
N	-1.663185	2.144827	0.386619
C	2.427619	-0.582068	-2.409997
C	3.628023	-1.503496	-2.538077
C	0.360005	1.360851	0.910856
C	-2.947896	0.157711	0.505584
C	-0.515045	0.307772	0.938216
C	-0.406596	2.483468	0.557686
C	4.805031	-0.885914	-3.275833
C	5.253784	0.203758	0.890024
C	-2.980044	-1.209308	0.263048
C	-4.136617	0.863571	0.646687
C	-4.192565	-1.872094	0.176345
C	-5.347693	0.203440	0.548229
C	5.501125	-1.016763	1.747651
C	-5.373501	-1.163201	0.316773
H	2.094573	-0.237395	-3.391013
H	1.588342	-1.085003	-1.934665
H	3.927435	-1.842961	-1.544420
H	3.292260	-2.398843	-3.069703
H	-0.364518	-0.726541	1.193252
H	5.179096	0.002062	-2.765147
H	4.527116	-0.587885	-4.288190
H	5.629676	-1.593531	-3.356624
H	-0.083388	3.504036	0.428761
H	5.999295	0.974385	1.083725
H	5.318022	-0.043179	-0.175233
H	-2.065722	-1.768497	0.117084
H	-4.109554	1.927807	0.829840
H	-4.214446	-2.935695	-0.014814
H	-6.271683	0.753420	0.659086
H	6.501352	-1.403278	1.549296
H	5.442242	-0.769815	2.807155
H	4.783042	-1.807967	1.538768

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	1.726611
S2	C9	1.830164
S2	P3	2.078539
P3	O5	1.589826
P3	O6	1.475951
P3	O4	1.615296
O4	C11	1.361266
O5	C16	1.431155
N7	C13	1.356611
N7	N8	1.330581
N7	C12	1.404677
N8	C14	1.312615
C9	H23	1.091839
C9	C10	1.518685
C9	H24	1.087782
C10	H25	1.091897
C10	C15	1.520210
C10	H26	1.094079
C11	C13	1.369466
C11	C14	1.404520
C12	C17	1.388740
C12	C18	1.389678
C13	H27	1.075874
C14	H31	1.078260
C15	H30	1.089628
C15	H29	1.091295
C15	H28	1.090516
C16	H33	1.095389
C16	H32	1.089575
C16	C21	1.512076
C17	C19	1.384561
C17	H34	1.081657
C18	H35	1.080220
C18	C20	1.382813
C19	H36	1.080864
C19	C22	1.384507
C20	C22	1.386343
C20	H37	1.080983
C21	H39	1.089495
C21	H38	1.090501
C21	H40	1.088705

Total SCF energy

	Value	Units
Total Energy	-2079.45217847	Eh
Nuclear Repulsion	2244.12037665	Eh
Electronic Energy	-4323.57255512	Eh
One Electron Energy	-7318.81858015	Eh
Two Electron Energy	2995.24602503	Eh
Potential Energy	-4153.04041223	Eh
Kinetic Energy	2073.58823376	Eh
Virial Ratio	2.00282792
Dispersion correction	-0.018802321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.85298	-40.60761	1.24537
y	-6.50520	6.10965	-0.39554
z	-10.93993	10.38046	-0.55948
μ [Debye]			3.61295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45217847	Eh
Final Single Point Energy	-2079.47098079
Nuclear Repulsion	2244.12037665	Eh
Dispersion correction	-0.018802321	Eh

Report data

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