Pyraclofos_CONF468_octanol

Title:	Pyraclofos_CONF468_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393621
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_CONF468_octanol
Cl	-6.774925	-0.998606	1.350194
S	3.594526	-0.952183	-0.803037
P	2.884704	0.808340	0.007648
O	1.837366	1.393602	-1.093931
O	4.098241	1.800842	-0.227406
O	2.312948	0.705254	1.369747
N	-1.430451	0.154816	-0.875549
N	-1.108846	-0.295263	-2.088646
C	3.477840	-2.126864	0.607421
C	2.366888	-3.146497	0.440513
C	0.601346	0.827783	-1.203544
C	-2.702919	-0.117400	-0.339060
C	-0.423486	0.848831	-0.294710
C	0.125917	0.101191	-2.305102
C	0.965415	-2.565157	0.450302
C	4.006709	3.218573	0.066356
C	-3.760546	-0.409339	-1.192118
C	-2.903022	-0.100625	1.035545
C	-5.013009	-0.685808	-0.671372
C	-4.159544	-0.361564	1.556933
C	4.372811	3.517869	1.497480
C	-5.207152	-0.656860	0.700500
H	3.367087	-1.558203	1.529183
H	4.450237	-2.617152	0.641798
H	2.529150	-3.720125	-0.475053
H	2.477073	-3.856986	1.265305
H	-0.508362	1.314637	0.672550
H	0.219906	-3.360532	0.423410
H	0.789734	-1.930420	-0.417852
H	0.782159	-1.970946	1.346941
H	0.637713	-0.138570	-3.224719
H	3.009815	3.594596	-0.171893
H	4.706834	3.690441	-0.621385
H	-3.615513	-0.421405	-2.262958
H	-2.087849	0.097333	1.718376
H	-5.830634	-0.913982	-1.341343
H	-4.306400	-0.346566	2.628183
H	3.661279	3.087537	2.201446
H	5.371067	3.153945	1.740671
H	4.368881	4.599259	1.641203

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	1.731128
S2	P3	2.064098
S2	C9	1.839261
P3	O5	1.585239
P3	O4	1.628780
P3	O6	1.480826
O4	C11	1.363786
O5	C16	1.450736
N7	N8	1.333269
N7	C12	1.407514
N7	C13	1.353887
N8	C14	1.314788
C9	H23	1.088709
C9	H24	1.089550
C9	C10	1.517143
C10	H25	1.092538
C10	C15	1.517293
C10	H26	1.094174
C11	C14	1.402640
C11	C13	1.369928
C12	C18	1.389195
C12	C17	1.389788
C13	H27	1.076927
C14	H31	1.079405
C15	H29	1.089700
C15	H28	1.090472
C15	H30	1.091160
C16	C21	1.507224
C16	H32	1.091766
C16	H33	1.088955
C17	H34	1.080684
C17	C19	1.384296
C18	H35	1.081643
C18	C20	1.385201
C19	C22	1.385844
C19	H36	1.081404
C20	C22	1.384976
C20	H37	1.081373
C21	H39	1.089999
C21	H40	1.090906
C21	H38	1.089510

Solvation input


CPCM Dielectric	-0.02603026Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2079.47428415	Eh
Nuclear Repulsion	2278.38128069	Eh
Electronic Energy	-4357.85556484	Eh
One Electron Energy	-7388.34568540	Eh
Two Electron Energy	3030.49012056	Eh
Potential Energy	-4153.00768561	Eh
Kinetic Energy	2073.53340146	Eh
Virial Ratio	2.00286510
Dispersion correction	-0.020140406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.04218	-25.15163	0.89054
y	-0.44665	0.95808	0.51143
z	5.30973	-4.96915	0.34058
μ [Debye]			2.75010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47428415	Eh
Final Single Point Energy	-2079.49442455
CPCM Dielectric	-0.02603026	Eh
Nuclear Repulsion	2278.38128069	Eh
Dispersion correction	-0.020140406	Eh

Report data

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