Pyraclofos_CONF675_gas

Title:	Pyraclofos_CONF675_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393696
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_CONF675_gas
Cl	-6.986656	-0.596221	1.211363
S	4.552342	-0.498579	-0.802053
P	2.828834	0.187657	0.090012
O	1.905025	0.508024	-1.214120
O	3.317221	1.615076	0.600901
O	2.156271	-0.674319	1.081906
N	-1.539380	0.787899	-0.603594
N	-1.350215	1.888248	-1.327072
C	3.972380	-2.148639	-1.352077
C	4.027664	-3.207547	-0.264936
C	0.582848	0.801195	-1.063191
C	-2.830327	0.461543	-0.151379
C	-0.391034	0.089131	-0.414219
C	-0.069605	1.917615	-1.612916
C	3.614194	-4.571438	-0.801769
C	2.987194	2.103091	1.912638
C	-3.026909	-0.570358	0.758298
C	-3.925088	1.175667	-0.626187
C	-4.305260	-0.897308	1.177819
C	-5.200568	0.853531	-0.200297
C	1.602633	2.706613	1.956231
C	-5.390982	-0.186573	0.695498
H	4.638344	-2.402130	-2.178729
H	2.972612	-2.053399	-1.777959
H	5.041321	-3.256167	0.137969
H	3.377683	-2.915091	0.559858
H	-0.333710	-0.833366	0.134360
H	2.595121	-4.555962	-1.191325
H	3.651739	-5.325797	-0.016283
H	4.270766	-4.903971	-1.607327
H	0.350108	2.717607	-2.201707
H	3.746572	2.852806	2.131084
H	3.084420	1.300701	2.646066
H	-2.194196	-1.128011	1.163711
H	-3.775410	1.981649	-1.328928
H	-4.449929	-1.702393	1.884417
H	-6.048175	1.410729	-0.574049
H	1.429246	3.150683	2.937064
H	1.485251	3.489651	1.207779
H	0.831694	1.953892	1.792244

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	1.726298
S2	P3	2.058441
S2	C9	1.833461
P3	O6	1.476210
P3	O5	1.592813
P3	O4	1.629975
O4	C11	1.362674
O5	C16	1.437961
N7	C13	1.357512
N7	C12	1.406254
N7	N8	1.330403
N8	C14	1.312452
C9	H24	1.090863
C9	H23	1.091384
C9	C10	1.518624
C10	C15	1.522940
C10	H25	1.091878
C10	H26	1.090088
C11	C14	1.405093
C11	C13	1.369907
C12	C17	1.389596
C12	C18	1.390654
C13	H27	1.074814
C14	H31	1.078342
C15	H29	1.089704
C15	H30	1.091141
C15	H28	1.091102
C16	H33	1.091421
C16	C21	1.511009
C16	H32	1.089241
C17	C19	1.384585
C17	H34	1.081086
C18	C20	1.382752
C18	H35	1.079748
C19	H36	1.080912
C19	C22	1.384402
C20	H37	1.081017
C20	C22	1.385829
C21	H39	1.089545
C21	H40	1.089875
C21	H38	1.090548

Total SCF energy

	Value	Units
Total Energy	-2079.45068992	Eh
Nuclear Repulsion	2239.79597874	Eh
Electronic Energy	-4319.24666867	Eh
One Electron Energy	-7310.23775314	Eh
Two Electron Energy	2990.99108448	Eh
Potential Energy	-4153.02108968	Eh
Kinetic Energy	2073.57039976	Eh
Virial Ratio	2.00283583
Dispersion correction	-0.018527912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.85941	-26.20830	0.65111
y	-8.95880	8.76261	-0.19619
z	1.62310	-1.51398	0.10913
μ [Debye]			1.75061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45068992	Eh
Final Single Point Energy	-2079.46921783
Nuclear Repulsion	2239.79597874	Eh
Dispersion correction	-0.018527912	Eh

Report data

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