Pyraclofos_CONF362_octanol

Title:	Pyraclofos_CONF362_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393639
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_CONF362_octanol
Cl	-6.739038	-1.931210	-0.537762
S	2.609026	0.891863	-1.213940
P	2.734025	0.227956	0.745993
O	1.730592	1.194732	1.574884
O	4.060583	0.823860	1.374963
O	2.490465	-1.222565	0.907956
N	-1.656586	0.759112	0.786244
N	-1.613149	2.087342	0.869396
C	2.119145	-0.644058	-2.092950
C	3.283349	-1.555603	-2.430264
C	0.404132	1.225062	1.263598
C	-2.865376	0.112125	0.471574
C	-0.453949	0.182879	1.025556
C	-0.365926	2.391993	1.149794
C	4.272781	-0.947283	-3.408496
C	5.319515	0.114607	1.335153
C	-2.854058	-1.148183	-0.112792
C	-4.073449	0.744335	0.740740
C	-4.047128	-1.782429	-0.416813
C	-5.266129	0.117807	0.423419
C	6.101654	0.414037	0.081061
C	-5.246934	-1.144314	-0.149301
H	1.634194	-0.279824	-3.000684
H	1.356593	-1.153109	-1.507054
H	3.790934	-1.863258	-1.513822
H	2.857675	-2.466484	-2.861577
H	-0.307080	-0.883834	1.043776
H	5.084060	-1.642953	-3.625044
H	4.723240	-0.033528	-3.017560
H	3.790239	-0.698628	-4.355692
H	-0.052143	3.417963	1.268205
H	5.146415	-0.957276	1.446686
H	5.858710	0.455132	2.217898
H	-1.923522	-1.643700	-0.355411
H	-4.090508	1.723660	1.197733
H	-4.030407	-2.762366	-0.873890
H	-6.203099	0.615280	0.633902
H	5.634638	-0.005530	-0.809724
H	6.228141	1.486927	-0.065481
H	7.094006	-0.029259	0.173738

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	1.731035
S2	P3	2.073098
S2	C9	1.836218
P3	O4	1.621294
P3	O5	1.584443
P3	O6	1.479718
O4	C11	1.362833
O5	C16	1.445522
N7	C13	1.354862
N7	N8	1.331539
N7	C12	1.406692
N8	C14	1.314154
C9	C10	1.516597
C9	H23	1.091707
C9	H24	1.088068
C10	H25	1.091861
C10	C15	1.518541
C10	H26	1.094045
C11	C13	1.370807
C11	C14	1.402736
C12	C17	1.389240
C12	C18	1.389813
C13	H27	1.076930
C14	H31	1.079396
C15	H29	1.091189
C15	H28	1.090423
C15	H30	1.091722
C16	H33	1.089003
C16	C21	1.508027
C16	H32	1.091484
C17	H34	1.081803
C17	C19	1.384959
C18	C20	1.384094
C18	H35	1.080838
C19	H36	1.081423
C19	C22	1.385023
C20	H37	1.081525
C20	C22	1.386119
C21	H40	1.090808
C21	H39	1.090214
C21	H38	1.089788

Solvation input


CPCM Dielectric	-0.02736922Eh
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	-2079.47404379	Eh
Nuclear Repulsion	2253.96850805	Eh
Electronic Energy	-4333.44255185	Eh
One Electron Energy	-7338.96446811	Eh
Two Electron Energy	3005.52191627	Eh
Potential Energy	-4153.01499627	Eh
Kinetic Energy	2073.54095248	Eh
Virial Ratio	2.00286133
Dispersion correction	-0.019365445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.59969	-39.10467	1.49501
y	-3.50715	2.91928	-0.58788
z	-13.40710	12.41260	-0.99450
μ [Debye]			4.80238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47404379	Eh
Final Single Point Energy	-2079.49340924
CPCM Dielectric	-0.02736922	Eh
Nuclear Repulsion	2253.96850805	Eh
Dispersion correction	-0.019365445	Eh

Report data

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