Pyraclofos_CONF346_water

Title:	Pyraclofos_CONF346_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393549
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_CONF346_water
Cl	-6.960575	-0.393608	-1.084749
S	2.513585	0.911273	-1.261864
P	3.049941	0.294630	0.640709
O	1.814471	0.841568	1.543372
O	4.223703	1.206871	1.180573
O	3.350878	-1.146041	0.788992
N	-1.437764	-0.328553	0.992646
N	-1.008912	-1.298216	1.804085
C	3.141800	-0.447966	-2.330250
C	2.023406	-1.337058	-2.842672
C	0.609030	0.195137	1.458607
C	-2.753973	-0.349285	0.491699
C	-0.487521	0.602788	0.748549
C	0.238526	-0.997965	2.095036
C	1.326499	-2.161810	-1.776002
C	4.260032	2.648247	1.046670
C	-3.762933	-0.959003	1.226664
C	-3.040955	0.239118	-0.733238
C	-5.057928	-0.979051	0.737559
C	-4.338497	0.232376	-1.217458
C	5.385854	3.050311	0.131298
C	-5.339282	-0.378488	-0.479468
H	3.897599	-1.013552	-1.787606
H	3.643084	0.057655	-3.154498
H	1.295252	-0.727888	-3.382986
H	2.472572	-2.002512	-3.585296
H	-0.653765	1.475445	0.139204
H	2.027202	-2.815596	-1.255700
H	0.557497	-2.791179	-2.223774
H	0.837294	-1.532588	-1.031058
H	0.826871	-1.628175	2.743434
H	4.405020	3.041002	2.051950
H	3.305075	3.032638	0.682195
H	-3.548795	-1.414452	2.182955
H	-2.261343	0.693477	-1.330106
H	-5.840158	-1.452882	1.314369
H	-4.554983	0.691461	-2.172146
H	6.346398	2.685630	0.494471
H	5.229775	2.679765	-0.881766
H	5.436457	4.138369	0.087323

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	1.730660
S2	P3	2.070679
S2	C9	1.839466
P3	O4	1.624909
P3	O6	1.479217
P3	O5	1.581567
O4	C11	1.370455
O5	C16	1.448038
N7	C13	1.352753
N7	C12	1.408469
N7	N8	1.335138
N8	C14	1.315639
C9	H23	1.088844
C9	H24	1.089185
C9	C10	1.517849
C10	H25	1.092353
C10	H26	1.093650
C10	C15	1.517788
C11	C13	1.368498
C11	C14	1.402073
C12	C18	1.388902
C12	C17	1.389219
C13	H27	1.077250
C14	H31	1.078765
C15	H28	1.090475
C15	H30	1.090955
C15	H29	1.089940
C16	H32	1.088975
C16	H33	1.092035
C16	C21	1.505668
C17	C19	1.384427
C17	H34	1.080639
C18	H35	1.081891
C18	C20	1.384966
C19	C22	1.385998
C19	H36	1.081254
C20	C22	1.385408
C20	H37	1.081228
C21	H38	1.089739
C21	H40	1.090121
C21	H39	1.089937

Solvation input


CPCM Dielectric	-0.03822320Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2079.46415488	Eh
Nuclear Repulsion	2275.45925246	Eh
Electronic Energy	-4354.92340734	Eh
One Electron Energy	-7382.22087156	Eh
Two Electron Energy	3027.29746422	Eh
Potential Energy	-4152.99607939	Eh
Kinetic Energy	2073.53192451	Eh
Virial Ratio	2.00286093
Dispersion correction	-0.019862356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.69283	-29.43571	0.25712
y	2.70075	-0.25474	2.44601
z	-9.75136	8.05066	-1.70069
μ [Debye]			7.60054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46415488	Eh
Final Single Point Energy	-2079.48401724
CPCM Dielectric	-0.0382232	Eh
Nuclear Repulsion	2275.45925246	Eh
Dispersion correction	-0.019862356	Eh

Report data

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