Pyraclofos_CONF265_gas

Title:	Pyraclofos_CONF265_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393732
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_CONF265_gas
Cl	-6.322953	-2.403267	0.568589
S	3.286382	0.592941	-1.741163
P	3.056092	0.396724	0.304804
O	2.017851	1.594510	0.668408
O	4.398384	1.007257	0.896893
O	2.656920	-0.937697	0.794969
N	-1.345777	0.738606	0.192514
N	-1.341261	1.931576	-0.396709
C	3.367360	-1.161179	-2.277023
C	2.154026	-1.568140	-3.097924
C	0.697179	1.439905	0.373230
C	-2.529117	-0.015216	0.257511
C	-0.130986	0.394779	0.685403
C	-0.107061	2.371788	-0.303174
C	0.845913	-1.545690	-2.324812
C	4.807897	0.751463	2.250667
C	-3.759993	0.627282	0.211277
C	-2.473355	-1.398035	0.372026
C	-4.926929	-0.110212	0.296313
C	-3.641280	-2.134870	0.471332
C	4.103364	1.644271	3.247347
C	-4.865140	-1.487997	0.437130
H	3.472992	-1.792338	-1.395859
H	4.282405	-1.248123	-2.862030
H	2.076568	-0.932400	-3.983088
H	2.348538	-2.579319	-3.468524
H	0.057386	-0.520343	1.217809
H	0.915353	-2.147613	-1.417727
H	0.030974	-1.939710	-2.931198
H	0.576289	-0.532326	-2.029537
H	0.173777	3.328667	-0.713259
H	5.880659	0.940352	2.257207
H	4.652967	-0.302450	2.490663
H	-3.800225	1.702005	0.108782
H	-1.524000	-1.916727	0.362929
H	-5.884468	0.390320	0.263724
H	-3.595052	-3.211002	0.561284
H	4.214231	2.695248	2.983934
H	3.040200	1.419382	3.320100
H	4.540990	1.496309	4.235056

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	1.726331
S2	P3	2.068216
S2	C9	1.835930
P3	O5	1.589046
P3	O4	1.626297
P3	O6	1.476577
O4	C11	1.362060
O5	C16	1.437301
N7	C12	1.404552
N7	C13	1.355313
N7	N8	1.330557
N8	C14	1.313691
C9	H23	1.089022
C9	H24	1.089541
C9	C10	1.520419
C10	C15	1.519660
C10	H26	1.094378
C10	H25	1.092557
C11	C13	1.369525
C11	C14	1.404539
C12	C17	1.389243
C12	C18	1.388673
C13	H27	1.075355
C14	H31	1.078266
C15	H28	1.090842
C15	H30	1.089399
C15	H29	1.089533
C16	H32	1.089284
C16	C21	1.512231
C16	H33	1.091940
C17	H34	1.080349
C17	C19	1.383065
C18	H35	1.081850
C18	C20	1.384499
C19	C22	1.386340
C19	H36	1.080960
C20	C22	1.384719
C20	H37	1.080874
C21	H38	1.089142
C21	H39	1.089122
C21	H40	1.090403

Total SCF energy

	Value	Units
Total Energy	-2079.45079350	Eh
Nuclear Repulsion	2285.85528000	Eh
Electronic Energy	-4365.30607351	Eh
One Electron Energy	-7402.51495878	Eh
Two Electron Energy	3037.20888528	Eh
Potential Energy	-4153.03897852	Eh
Kinetic Energy	2073.58818502	Eh
Virial Ratio	2.00282728
Dispersion correction	-0.020206736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.79693	-23.86684	0.93009
y	-1.06779	0.85242	-0.21537
z	-2.49417	2.67039	0.17621
μ [Debye]			2.46765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.4507935	Eh
Final Single Point Energy	-2079.47100024
Nuclear Repulsion	2285.85528	Eh
Dispersion correction	-0.020206736	Eh

Report data

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