Pyraclofos_CONF436_octanol

Title:	Pyraclofos_CONF436_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393625
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_CONF436_octanol
Cl	-7.438513	-0.908378	0.298844
S	4.394942	-0.391627	-1.268460
P	3.022328	0.424134	0.032242
O	1.641073	0.407376	-0.816850
O	3.342816	1.981387	-0.016037
O	2.932812	-0.218818	1.360892
N	-1.683776	0.430556	0.240441
N	-1.198827	1.284930	1.138724
C	4.447526	-2.121900	-0.658187
C	3.202116	-2.940841	-0.942311
C	0.434295	0.579418	-0.203558
C	-3.053726	0.107776	0.246522
C	-0.722894	-0.032605	-0.597156
C	0.086192	1.394390	0.887901
C	2.873041	-3.083000	-2.417696
C	4.458631	2.538178	0.715811
C	-3.563858	-0.832761	-0.641068
C	-3.904997	0.734777	1.150560
C	-4.913042	-1.144177	-0.626452
C	-5.253062	0.421864	1.166948
C	4.059801	2.941473	2.112694
C	-5.752485	-0.516252	0.278079
H	4.682466	-2.099303	0.404767
H	5.313602	-2.544227	-1.171410
H	3.379270	-3.929343	-0.508983
H	2.348530	-2.528079	-0.399728
H	-0.903415	-0.729458	-1.397772
H	2.003562	-3.725661	-2.559019
H	3.704247	-3.527184	-2.968822
H	2.645188	-2.120208	-2.877127
H	0.709555	2.043393	1.484413
H	4.776692	3.402032	0.134050
H	5.291554	1.830228	0.731753
H	-2.930470	-1.341889	-1.353713
H	-3.522838	1.467784	1.845970
H	-5.297220	-1.877802	-1.321952
H	-5.905055	0.915233	1.874930
H	3.791813	2.081674	2.725510
H	4.903087	3.441140	2.590934
H	3.223370	3.640561	2.102679

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	1.731151
S2	C9	1.835495
S2	P3	2.059456
P3	O6	1.478753
P3	O5	1.590623
P3	O4	1.621451
O4	C11	1.364565
O5	C16	1.445912
N7	N8	1.331181
N7	C12	1.407475
N7	C13	1.356238
N8	C14	1.313837
C9	H24	1.091717
C9	H23	1.088843
C9	C10	1.517378
C10	H26	1.092418
C10	H25	1.093752
C10	C15	1.518308
C11	C14	1.405930
C11	C13	1.366959
C12	C17	1.390202
C12	C18	1.391071
C13	H27	1.076651
C14	H31	1.079636
C15	H29	1.091761
C15	H30	1.090854
C15	H28	1.090403
C16	H33	1.093256
C16	H32	1.088969
C16	C21	1.507645
C17	C19	1.384735
C17	H34	1.080858
C18	H35	1.080250
C18	C20	1.384002
C19	C22	1.384605
C19	H36	1.081443
C20	H37	1.081548
C20	C22	1.385487
C21	H39	1.090647
C21	H40	1.090156
C21	H38	1.089319

Solvation input


CPCM Dielectric	-0.02899519Eh
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	-2079.47450633	Eh
Nuclear Repulsion	2221.22108955	Eh
Electronic Energy	-4300.69559588	Eh
One Electron Energy	-7273.90809079	Eh
Two Electron Energy	2973.21249492	Eh
Potential Energy	-4153.00728445	Eh
Kinetic Energy	2073.53277812	Eh
Virial Ratio	2.00286551
Dispersion correction	-0.018219486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.96290	-32.51311	1.44978
y	-4.28077	3.86353	-0.41725
z	-1.15056	0.11242	-1.03814
μ [Debye]			4.65482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47450633	Eh
Final Single Point Energy	-2079.49272581
CPCM Dielectric	-0.02899519	Eh
Nuclear Repulsion	2221.22108955	Eh
Dispersion correction	-0.018219486	Eh

Report data

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