Pyraclofos_CONF371_gas

Title:	Pyraclofos_CONF371_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393720
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_CONF371_gas
Cl	-6.723274	-1.118175	-1.249659
S	2.691689	0.768785	-1.400961
P	3.104696	0.749605	0.637600
O	1.794040	1.350824	1.380363
O	4.010532	2.038030	0.852934
O	3.571968	-0.558839	1.128095
N	-1.308026	-0.185667	0.905708
N	-0.798321	-1.039132	1.793107
C	2.631035	-1.022969	-1.784570
C	1.282871	-1.672980	-1.528383
C	0.668599	0.585920	1.358969
C	-2.595124	-0.403906	0.384826
C	-0.450662	0.821094	0.608484
C	0.401842	-0.591105	2.081009
C	0.152829	-1.103343	-2.369165
C	5.388695	2.021803	0.454081
C	-3.460236	-1.277562	1.033734
C	-3.007823	0.238712	-0.775525
C	-4.727898	-1.498792	0.527105
C	-4.281016	0.025300	-1.276041
C	6.280915	1.449138	1.531372
C	-5.138403	-0.843927	-0.623539
H	3.422557	-1.513577	-1.221872
H	2.892900	-1.074575	-2.843232
H	1.394574	-2.739892	-1.743176
H	1.042582	-1.608824	-0.466224
H	-0.680723	1.623931	-0.069299
H	0.041257	-0.030229	-2.208712
H	-0.796976	-1.576216	-2.120522
H	0.331752	-1.259601	-3.434408
H	1.040302	-1.112817	2.775479
H	5.638649	3.062607	0.251001
H	5.503732	1.472646	-0.485561
H	-3.136798	-1.784797	1.930653
H	-2.341880	0.895378	-1.317958
H	-5.398180	-2.178989	1.033661
H	-4.596281	0.527633	-2.179635
H	7.322131	1.520180	1.215782
H	6.175430	2.002212	2.463950
H	6.055538	0.401629	1.722845

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	1.725994
S2	P3	2.080066
S2	C9	1.833362
P3	O5	1.589637
P3	O4	1.622030
P3	O6	1.473416
O4	C11	1.360938
O5	C16	1.434810
N7	C12	1.405549
N7	C13	1.355353
N7	N8	1.332546
N8	C14	1.313014
C9	H23	1.088041
C9	H24	1.091788
C9	C10	1.518451
C10	H25	1.094036
C10	H26	1.090888
C10	C15	1.519341
C11	C14	1.406374
C11	C13	1.367947
C12	C18	1.389134
C12	C17	1.390243
C13	H27	1.075577
C14	H31	1.078009
C15	H29	1.089753
C15	H30	1.091409
C15	H28	1.090764
C16	H33	1.094410
C16	H32	1.089491
C16	C21	1.511475
C17	C19	1.382962
C17	H34	1.079983
C18	H35	1.081168
C18	C20	1.384587
C19	H36	1.080993
C19	C22	1.386126
C20	H37	1.080839
C20	C22	1.384351
C21	H38	1.090309
C21	H39	1.089367
C21	H40	1.088454

Total SCF energy

	Value	Units
Total Energy	-2079.45170847	Eh
Nuclear Repulsion	2303.00927423	Eh
Electronic Energy	-4382.46098271	Eh
One Electron Energy	-7436.53094929	Eh
Two Electron Energy	3054.06996658	Eh
Potential Energy	-4153.04246010	Eh
Kinetic Energy	2073.59075163	Eh
Virial Ratio	2.00282648
Dispersion correction	-0.021596095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.47170	-27.90631	0.56539
y	-2.06198	2.52203	0.46005
z	-5.51081	4.60837	-0.90244
μ [Debye]			2.94860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45170847	Eh
Final Single Point Energy	-2079.47330457
Nuclear Repulsion	2303.00927423	Eh
Dispersion correction	-0.021596095	Eh

Report data

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