Pyraclofos_CONF500_gas

Title:	Pyraclofos_CONF500_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393704
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_CONF500_gas
Cl	-6.624295	-1.336588	1.357470
S	3.657324	-0.880744	-0.803192
P	2.904133	0.894321	-0.059272
O	1.842761	1.445549	-1.173159
O	4.115587	1.879459	-0.349013
O	2.332985	0.816088	1.298649
N	-1.362673	0.060205	-0.919004
N	-1.049744	-0.344673	-2.148130
C	3.090982	-2.054734	0.480529
C	1.641524	-2.478578	0.334966
C	0.634687	0.829438	-1.270670
C	-2.610815	-0.276757	-0.368371
C	-0.369795	0.780870	-0.341185
C	0.161344	0.106366	-2.378370
C	1.272535	-3.542271	1.360378
C	4.008389	3.307644	-0.226845
C	-3.649097	-0.663359	-1.207454
C	-2.813633	-0.230044	1.004798
C	-4.881674	-0.993767	-0.674651
C	-4.051788	-0.548431	1.536587
C	3.987739	3.768481	1.213877
C	-5.082730	-0.930410	0.695394
H	3.286007	-1.620021	1.459652
H	3.760859	-2.908578	0.361027
H	0.997112	-1.607388	0.460420
H	1.467432	-2.851362	-0.676013
H	-0.436726	1.210372	0.642656
H	0.226981	-3.831504	1.260755
H	1.418467	-3.180164	2.378866
H	1.875659	-4.443523	1.240002
H	0.660367	-0.091240	-3.313571
H	3.129208	3.665107	-0.767230
H	4.886624	3.695677	-0.741219
H	-3.487597	-0.708740	-2.274392
H	-2.009766	0.032871	1.678642
H	-5.687574	-1.294768	-1.329073
H	-4.205438	-0.510526	2.605709
H	3.098685	3.426207	1.739586
H	4.862273	3.410465	1.754474
H	3.998829	4.858134	1.242101

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	1.726195
S2	P3	2.066778
S2	C9	1.829463
P3	O5	1.588102
P3	O4	1.634352
P3	O6	1.475222
O4	C11	1.359612
O5	C16	1.437404
N7	N8	1.331391
N7	C12	1.405204
N7	C13	1.356112
N8	C14	1.312700
C9	H23	1.088895
C9	C10	1.517156
C9	H24	1.091818
C10	C15	1.522848
C10	H26	1.091492
C10	H25	1.090861
C11	C14	1.404951
C11	C13	1.369411
C12	C18	1.388852
C12	C17	1.389802
C13	H27	1.075590
C14	H31	1.078273
C15	H29	1.090750
C15	H30	1.091102
C15	H28	1.089387
C16	C21	1.512771
C16	H32	1.092133
C16	H33	1.089241
C17	H34	1.080046
C17	C19	1.382857
C18	H35	1.081384
C18	C20	1.384629
C19	C22	1.386168
C19	H36	1.080900
C20	C22	1.384325
C20	H37	1.080771
C21	H40	1.090075
C21	H38	1.088089
C21	H39	1.088683

Total SCF energy

	Value	Units
Total Energy	-2079.45164572	Eh
Nuclear Repulsion	2277.79433341	Eh
Electronic Energy	-4357.24597912	Eh
One Electron Energy	-7386.31923596	Eh
Two Electron Energy	3029.07325684	Eh
Potential Energy	-4153.03867878	Eh
Kinetic Energy	2073.58703307	Eh
Virial Ratio	2.00282825
Dispersion correction	-0.019546182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.64198	-23.13233	0.50965
y	-0.54036	0.94942	0.40906
z	6.14224	-6.05077	0.09147
μ [Debye]			1.67728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45164572	Eh
Final Single Point Energy	-2079.4711919
Nuclear Repulsion	2277.79433341	Eh
Dispersion correction	-0.019546182	Eh

Report data

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