Pyraclofos_CONF346_octanol

Title:	Pyraclofos_CONF346_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393642
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_octanol
Cl	-6.821281	-0.567170	-1.253718
S	2.520946	0.953911	-1.245181
P	3.072025	0.310017	0.649251
O	1.862052	0.874214	1.580121
O	4.268911	1.202818	1.170899
O	3.348844	-1.134227	0.775010
N	-1.380075	-0.311008	1.014320
N	-0.964671	-1.252798	1.863392
C	3.005791	-0.456139	-2.321154
C	1.810852	-1.265102	-2.793453
C	0.654920	0.236943	1.509751
C	-2.675201	-0.374456	0.468067
C	-0.429572	0.619674	0.767505
C	0.272960	-0.938860	2.174973
C	1.089383	-2.040504	-1.705562
C	4.331330	2.640907	1.058697
C	-3.689211	-1.012685	1.171949
C	-2.938288	0.192706	-0.772561
C	-4.964602	-1.078952	0.638081
C	-4.217277	0.139998	-1.300986
C	5.451983	3.035600	0.132194
C	-5.223511	-0.496305	-0.592787
H	3.734501	-1.071948	-1.796277
H	3.517155	0.004901	-3.165880
H	1.110007	-0.607841	-3.314018
H	2.188926	-1.961766	-3.547751
H	-0.584226	1.471579	0.126622
H	1.759521	-2.732534	-1.194197
H	0.274279	-2.625790	-2.132453
H	0.653207	-1.380345	-0.955033
H	0.850109	-1.548721	2.853154
H	4.500344	3.017366	2.067365
H	3.379026	3.053209	0.716245
H	-3.490352	-1.456308	2.137528
H	-2.153127	0.663767	-1.349153
H	-5.750719	-1.575749	1.190276
H	-4.415252	0.582931	-2.267566
H	6.409227	2.639133	0.471889
H	5.271529	2.688337	-0.885435
H	5.530368	4.123040	0.107627

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	1.730526
S2	C9	1.838759
S2	P3	2.075370
P3	O4	1.627536
P3	O6	1.475901
P3	O5	1.581691
O4	C11	1.366834
O5	C16	1.443809
N7	C13	1.352975
N7	C12	1.407043
N7	N8	1.334336
N8	C14	1.314295
C9	H23	1.088915
C9	H24	1.089777
C9	C10	1.518343
C10	C15	1.518312
C10	H26	1.094187
C10	H25	1.092778
C11	C13	1.368771
C11	C14	1.403897
C12	C18	1.389261
C12	C17	1.389605
C13	H27	1.077214
C14	H31	1.079334
C15	H28	1.090635
C15	H30	1.090575
C15	H29	1.090500
C16	H32	1.089816
C16	H33	1.092771
C16	C21	1.506670
C17	C19	1.384207
C17	H34	1.081059
C18	H35	1.082051
C18	C20	1.384855
C19	C22	1.386199
C19	H36	1.081530
C20	C22	1.385256
C20	H37	1.081509
C21	H38	1.090365
C21	H40	1.090538
C21	H39	1.090286

Solvation input


CPCM Dielectric	-0.03114719Eh
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	-2079.47355083	Eh
Nuclear Repulsion	2285.17267915	Eh
Electronic Energy	-4364.64622998	Eh
One Electron Energy	-7401.49412868	Eh
Two Electron Energy	3036.84789870	Eh
Potential Energy	-4153.00538361	Eh
Kinetic Energy	2073.53183278	Eh
Virial Ratio	2.00286551
Dispersion correction	-0.020292136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.42665	-28.15255	0.27410
y	3.25784	-1.01994	2.23790
z	-9.16149	7.62167	-1.53981
μ [Debye]			6.93978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47355083	Eh
Final Single Point Energy	-2079.49384296
CPCM Dielectric	-0.03114719	Eh
Nuclear Repulsion	2285.17267915	Eh
Dispersion correction	-0.020292136	Eh

Report data

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