Pyraclofos_CONF29_gas

Title:	Pyraclofos_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393727
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_CONF29_gas
Cl	-6.719567	-1.649537	0.069371
S	3.540085	-0.373670	-0.796875
P	2.917972	0.508493	0.985262
O	1.914911	1.696527	0.497285
O	4.124886	1.378165	1.529954
O	2.344339	-0.421722	1.969265
N	-1.304129	0.652630	-0.397789
N	-0.927094	1.201342	-1.550751
C	3.073416	-2.119553	-0.487968
C	1.598117	-2.414578	-0.687288
C	0.717036	1.360337	-0.049471
C	-2.589152	0.095096	-0.278973
C	-0.336925	0.725483	0.550612
C	0.297759	1.632968	-1.362251
C	1.085728	-2.116012	-2.086159
C	5.143387	2.019314	0.758255
C	-2.916716	-0.711571	0.803312
C	-3.542165	0.355555	-1.257309
C	-4.189755	-1.244465	0.915001
C	-4.810131	-0.184952	-1.149876
C	4.643182	3.176731	-0.078426
C	-5.133853	-0.981033	-0.062731
H	3.403357	-2.390462	0.512607
H	3.683341	-2.675604	-1.202470
H	1.455667	-3.475374	-0.459543
H	1.018893	-1.866442	0.056746
H	-0.448508	0.358666	1.555575
H	1.640985	-2.673590	-2.842642
H	1.168256	-1.055977	-2.323950
H	0.035184	-2.388401	-2.180273
H	0.842558	2.121364	-2.154511
H	5.645721	1.276634	0.133020
H	5.864001	2.370223	1.495704
H	-2.188135	-0.950064	1.565759
H	-3.287546	0.979037	-2.101316
H	-4.438645	-1.870873	1.759817
H	-5.548145	0.020244	-1.912675
H	5.500180	3.695485	-0.508886
H	4.009859	2.852566	-0.903168
H	4.083676	3.891478	0.523151

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	1.725931
S2	P3	2.083566
S2	C9	1.833388
P3	O4	1.629625
P3	O5	1.584191
P3	O6	1.470584
O4	C11	1.358996
O5	C16	1.429663
N7	C12	1.405790
N7	C13	1.356560
N7	N8	1.331376
N8	C14	1.312287
C9	C10	1.517655
C9	H23	1.087843
C9	H24	1.091657
C10	C15	1.519383
C10	H25	1.094280
C10	H26	1.090660
C11	C13	1.368931
C11	C14	1.404817
C12	C18	1.390401
C12	C17	1.389011
C13	H27	1.075619
C14	H31	1.078431
C15	H29	1.089509
C15	H28	1.091545
C15	H30	1.089356
C16	H33	1.089152
C16	C21	1.513226
C16	H32	1.093084
C17	H34	1.081219
C17	C19	1.384586
C18	H35	1.079772
C18	C20	1.382544
C19	H36	1.080762
C19	C22	1.384441
C20	H37	1.081033
C20	C22	1.385794
C21	H38	1.090343
C21	H39	1.089211
C21	H40	1.088947

Total SCF energy

	Value	Units
Total Energy	-2079.44888664	Eh
Nuclear Repulsion	2304.17763019	Eh
Electronic Energy	-4383.62651683	Eh
One Electron Energy	-7438.92152609	Eh
Two Electron Energy	3055.29500926	Eh
Potential Energy	-4153.03807575	Eh
Kinetic Energy	2073.58918910	Eh
Virial Ratio	2.00282587
Dispersion correction	-0.021026544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.16705	-26.16578	1.00128
y	-0.13673	0.30346	0.16673
z	-8.57221	7.98293	-0.58928
μ [Debye]			2.98335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.44888664	Eh
Final Single Point Energy	-2079.46991319
Nuclear Repulsion	2304.17763019	Eh
Dispersion correction	-0.021026544	Eh

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