pretilachlor_CONF35_octanol

Title:	pretilachlor_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366350
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF35_octanol
Cl	-2.806093	-2.060349	1.352798
O	2.604444	0.362189	-0.800687
O	0.439627	-3.147367	1.368408
N	0.211066	-1.209786	0.221058
C	-0.371413	0.090260	0.108288
C	-1.366681	0.303889	-0.853500
C	0.078005	1.129769	0.937452
C	1.177012	-1.623211	-0.793798
C	-1.874338	-0.776740	-1.773196
C	1.154324	0.956132	1.980315
C	2.566414	-1.031820	-0.622736
C	-1.907789	1.581513	-0.975100
C	-0.491416	2.389543	0.779458
C	-0.110835	-2.068576	1.214682
C	-1.475570	2.618305	-0.167683
C	-1.498560	-0.533350	-3.232953
C	0.717467	1.350927	3.387846
C	2.591022	0.791535	-2.146592
C	-1.244313	-1.673680	2.144563
C	2.052922	2.205784	-2.229246
C	2.841843	3.225304	-1.422100
H	1.258115	-2.708772	-0.774702
H	0.777134	-1.362643	-1.774571
H	-2.963327	-0.816358	-1.692868
H	-1.518970	-1.757842	-1.460996
H	1.521478	-0.068564	1.998278
H	2.011258	1.571878	1.695275
H	2.937424	-1.240426	0.383504
H	3.241410	-1.542678	-1.323333
H	-2.686943	1.759405	-1.707270
H	-0.151587	3.208680	1.402020
H	-1.906165	3.606044	-0.273658
H	-1.923539	0.398715	-3.607565
H	-1.871847	-1.341008	-3.864132
H	-0.417266	-0.478944	-3.371306
H	1.533361	1.188187	4.093337
H	-0.134533	0.763258	3.731818
H	0.439404	2.403161	3.451935
H	3.606814	0.744625	-2.564974
H	1.965291	0.139838	-2.768716
H	-1.270212	-0.621592	2.408143
H	-1.178429	-2.267429	3.052476
H	2.058061	2.492343	-3.284369
H	1.004081	2.210332	-1.917540
H	2.432556	4.227277	-1.558131
H	3.888506	3.255016	-1.732625
H	2.820706	3.011478	-0.352920

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	C19	1.793199
O2	C18	1.412791
O2	C11	1.405836
O3	C14	1.220832
N4	C14	1.352194
N4	C5	1.429027
N4	C8	1.460789
C5	C7	1.403591
C5	C6	1.400440
C6	C12	1.392806
C6	C9	1.507088
C7	C13	1.391486
C7	C10	1.508700
C8	H22	1.088754
C8	C11	1.519685
C8	H23	1.090740
C9	H24	1.092666
C9	C16	1.526872
C9	H25	1.089182
C10	C17	1.525730
C10	H27	1.093036
C10	H26	1.088635
C11	H28	1.092558
C11	H29	1.098832
C12	C15	1.383356
C12	H30	1.083882
C13	C15	1.384907
C13	H31	1.083537
C14	C19	1.518352
C15	H32	1.082715
C16	H35	1.091466
C16	H34	1.090890
C16	H33	1.090727
C17	H38	1.090240
C17	H36	1.090818
C17	H37	1.090677
C18	C20	1.515415
C18	H40	1.096944
C18	H39	1.099581
C19	H42	1.086823
C19	H41	1.084912
C20	C21	1.520954
C20	H43	1.093356
C20	H44	1.094189
C21	H47	1.090557
C21	H45	1.090858
C21	H46	1.092159

Solvation input


CPCM Dielectric	-0.02605630Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1328.99385827	Eh
Nuclear Repulsion	2039.86691327	Eh
Electronic Energy	-3368.86077154	Eh
One Electron Energy	-5871.20488022	Eh
Two Electron Energy	2502.34410867	Eh
Potential Energy	-2653.24215466	Eh
Kinetic Energy	1324.24829638	Eh
Virial Ratio	2.00358359
Dispersion correction	-0.030757528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.19112	-17.92331	0.26781
y	19.21829	-17.62976	1.58853
z	-13.20115	12.19482	-1.00632
μ [Debye]			4.82797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99385827	Eh
Final Single Point Energy	-1329.0246158
CPCM Dielectric	-0.0260563	Eh
Nuclear Repulsion	2039.86691327	Eh
Dispersion correction	-0.030757528	Eh

Report data

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