pendimethalin_CONF5_octanol

Title:	pendimethalin_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378366
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H19N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
pendimethalin_CONF5_octanol
O	0.698153	2.849667	0.465771
O	0.831977	1.563476	2.168845
O	0.180670	-3.108076	-0.464687
O	-1.771902	-3.183856	-1.299856
N	1.201482	-0.767442	0.242132
N	0.411980	1.845530	1.073750
N	-0.893515	-2.587409	-0.717549
C	2.431872	-0.058938	-0.127716
C	2.661139	-0.104904	-1.640398
C	3.589858	-0.708142	0.625953
C	-0.087793	-0.374226	0.131131
C	-0.539587	0.924546	0.466282
C	-1.131296	-1.229833	-0.316356
C	-1.841117	1.385071	0.357413
C	1.598523	0.608451	-2.461454
C	3.514065	-0.565852	2.137396
C	-2.826162	0.499551	-0.119432
C	-2.447238	-0.783394	-0.429184
C	-2.229055	2.778747	0.749484
C	-4.257962	0.918946	-0.266817
H	2.395231	0.987619	0.167287
H	3.633469	0.355893	-1.836232
H	2.745681	-1.148462	-1.959801
H	4.515639	-0.254539	0.264559
H	3.644647	-1.767086	0.350435
H	1.306970	-1.762850	0.101707
H	0.627328	0.115306	-2.409901
H	1.466934	1.642229	-2.136315
H	1.883206	0.633422	-3.514336
H	4.362673	-1.060040	2.611922
H	3.536997	0.482238	2.440300
H	2.607455	-1.013847	2.545491
H	-3.202370	-1.474717	-0.775362
H	-3.270627	2.813217	1.059917
H	-1.645664	3.182458	1.575303
H	-2.121900	3.458797	-0.098495
H	-4.846592	0.120745	-0.716698
H	-4.715727	1.157560	0.695416
H	-4.360570	1.801477	-0.900360

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	N6	1.208232
O2	N6	1.206310
O3	N7	1.220208
O4	N7	1.210948
N5	H26	1.010784
N5	C8	1.467183
N5	C11	1.352468
N6	C12	1.456952
N7	C13	1.435447
C8	C9	1.530648
C8	H21	1.087957
C8	C10	1.526569
C9	H22	1.093668
C9	C15	1.520579
C9	H23	1.094614
C10	H25	1.095570
C10	C16	1.520017
C10	H24	1.092443
C11	C13	1.421691
C11	C12	1.415363
C12	C14	1.384888
C13	C18	1.394181
C14	C19	1.498849
C14	C17	1.407779
C15	H27	1.090445
C15	H29	1.090976
C15	H28	1.091663
C16	H32	1.090497
C16	H30	1.090657
C16	H31	1.091224
C17	C20	1.499222
C17	C18	1.373127
C18	H33	1.080736
C19	H35	1.088717
C19	H34	1.087396
C19	H36	1.092254
C20	H38	1.091961
C20	H39	1.091222
C20	H37	1.089038

Solvation input


CPCM Dielectric	-0.02209300Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-971.91081196	Eh
Nuclear Repulsion	1711.74372649	Eh
Electronic Energy	-2683.65453845	Eh
One Electron Energy	-4723.04426715	Eh
Two Electron Energy	2039.38972870	Eh
Potential Energy	-1939.80855365	Eh
Kinetic Energy	967.89774169	Eh
Virial Ratio	2.00414617
Dispersion correction	-0.021206544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.10367	-8.92179	-0.81812
y	7.93511	-6.68549	1.24962
z	-2.93571	2.57551	-0.36020
μ [Debye]			3.90529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-971.91081196	Eh
Final Single Point Energy	-971.9320185
CPCM Dielectric	-0.022093	Eh
Nuclear Repulsion	1711.74372649	Eh
Dispersion correction	-0.021206544	Eh

Report data

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