pretilachlor_CONF1662_octanol

Title:	pretilachlor_CONF1662_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366392
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_CONF1662_octanol
Cl	-0.964279	-2.177763	3.301358
O	2.886967	0.023507	-1.991976
O	0.637857	-2.420350	0.836145
N	-0.250267	-0.623656	-0.200792
C	-1.212619	0.429888	-0.254400
C	-2.296727	0.308361	-1.133502
C	-1.034067	1.575861	0.532783
C	0.758805	-0.655776	-1.253703
C	-2.536576	-0.920423	-1.971333
C	0.070169	1.721177	1.548893
C	2.004933	0.143134	-0.903096
C	-3.190358	1.370097	-1.232337
C	-1.949458	2.616141	0.395514
C	-0.241014	-1.582090	0.752552
C	-3.014413	2.520846	-0.483189
C	-2.358449	-0.667290	-3.465995
C	-0.452106	1.816187	2.980246
C	3.929865	0.975135	-2.003233
C	-1.441827	-1.614269	1.682367
C	4.955918	0.794749	-0.896609
C	5.599976	-0.582685	-0.886072
H	1.025536	-1.691712	-1.465111
H	0.312114	-0.245182	-2.159556
H	-3.558347	-1.265320	-1.792329
H	-1.884287	-1.737009	-1.661441
H	0.775465	0.894049	1.487744
H	0.643351	2.623598	1.320728
H	1.741397	1.196040	-0.733553
H	2.448439	-0.238335	0.025199
H	-4.037406	1.289681	-1.903680
H	-1.822763	3.514721	0.987944
H	-3.714452	3.341380	-0.576821
H	-3.052334	0.090962	-3.831269
H	-2.542083	-1.580741	-4.033190
H	-1.348014	-0.329831	-3.699800
H	-1.015725	0.927159	3.264786
H	-1.101927	2.680418	3.119380
H	0.378342	1.914279	3.680638
H	4.418645	0.869997	-2.975590
H	3.514437	1.991957	-1.959207
H	-2.165057	-2.323867	1.276473
H	-1.943721	-0.659748	1.798436
H	5.721960	1.561540	-1.044158
H	4.507757	1.007681	0.078426
H	6.373147	-0.647618	-0.119367
H	6.070773	-0.808062	-1.845385
H	4.875428	-1.372111	-0.681696

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	1.779525
O2	C11	1.406398
O2	C18	1.411864
O3	C14	1.217408
N4	C14	1.351868
N4	C8	1.458725
N4	C5	1.427918
C5	C6	1.401028
C5	C7	1.401710
C6	C12	1.391269
C6	C9	1.506452
C7	C13	1.392468
C7	C10	1.507625
C8	C11	1.521189
C8	H22	1.090414
C8	H23	1.090271
C9	H24	1.093166
C9	C16	1.526375
C9	H25	1.090104
C10	H27	1.093143
C10	H26	1.088725
C10	C17	1.526620
C11	H28	1.098548
C11	H29	1.097246
C12	C15	1.384342
C12	H30	1.083817
C13	H31	1.083730
C13	C15	1.383954
C14	C19	1.519060
C15	H32	1.082635
C16	H35	1.090652
C16	H33	1.090801
C16	H34	1.090791
C17	H36	1.090413
C17	H37	1.090193
C17	H38	1.090786
C18	H39	1.093361
C18	H40	1.099293
C18	C20	1.519849
C19	H42	1.084657
C19	H41	1.091486
C20	H43	1.093874
C20	H44	1.094021
C20	C21	1.520607
C21	H45	1.090801
C21	H47	1.090840
C21	H46	1.092120

Solvation input


CPCM Dielectric	-0.02961723Eh
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	-1328.99674909	Eh
Nuclear Repulsion	1929.49627099	Eh
Electronic Energy	-3258.49302007	Eh
One Electron Energy	-5649.87286162	Eh
Two Electron Energy	2391.37984155	Eh
Potential Energy	-2653.24521631	Eh
Kinetic Energy	1324.24846723	Eh
Virial Ratio	2.00358564
Dispersion correction	-0.025687007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.72738	-15.93071	-1.20333
y	14.25298	-11.91613	2.33685
z	-17.28440	16.29278	-0.99162
μ [Debye]			7.14067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99674909	Eh
Final Single Point Energy	-1329.02243609
CPCM Dielectric	-0.02961723	Eh
Nuclear Repulsion	1929.49627099	Eh
Dispersion correction	-0.025687007	Eh

Report data

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