pretilachlor_CONF502_octanol

Title:	pretilachlor_CONF502_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366333
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_CONF502_octanol
Cl	-1.842618	-2.526593	1.741000
O	2.780223	0.135678	-0.975361
O	1.213000	-2.260239	0.472049
N	-0.014052	-0.546215	-0.356574
C	-1.024369	0.448913	-0.183131
C	-2.305320	0.205433	-0.700012
C	-0.713556	1.660735	0.451629
C	0.624735	-0.623176	-1.666947
C	-2.679272	-1.066779	-1.415824
C	0.641809	1.970461	1.035925
C	1.736934	0.381007	-1.878671
C	-3.275013	1.193917	-0.559532
C	-1.714140	2.623067	0.561159
C	0.333895	-1.425949	0.610112
C	-2.984856	2.395668	0.062972
C	-2.982219	-0.842205	-2.895247
C	0.607907	2.226118	2.540560
C	3.855313	1.037658	-1.103658
C	-0.463188	-1.390955	1.901465
C	4.885300	0.746886	-0.031891
C	5.463511	-0.659138	-0.104602
H	0.995395	-1.635898	-1.821063
H	-0.131735	-0.442505	-2.431679
H	-3.565052	-1.488631	-0.934486
H	-1.898860	-1.820078	-1.313872
H	1.348338	1.170149	0.827672
H	1.038060	2.859822	0.537501
H	2.080684	0.282992	-2.918645
H	1.353397	1.405926	-1.772425
H	-4.273016	1.014795	-0.942729
H	-1.489508	3.568202	1.041420
H	-3.749782	3.155841	0.159662
H	-2.124347	-0.426322	-3.425721
H	-3.819300	-0.157309	-3.035942
H	-3.244213	-1.784076	-3.379009
H	1.610092	2.450380	2.908405
H	0.243443	1.355677	3.088308
H	-0.031029	3.071639	2.798501
H	4.313029	0.946786	-2.099872
H	3.500913	2.074436	-1.012280
H	-0.873093	-0.421233	2.163308
H	0.163722	-1.746969	2.715189
H	5.685922	1.483179	-0.141451
H	4.443970	0.921098	0.953916
H	4.704209	-1.421556	0.073056
H	6.245466	-0.798195	0.643325
H	5.908118	-0.854797	-1.082809

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	1.793948
O2	C11	1.401644
O2	C18	1.409201
O3	C14	1.219806
N4	C5	1.428672
N4	C14	1.352583
N4	C8	1.459811
C5	C6	1.402599
C5	C7	1.402868
C6	C12	1.391812
C6	C9	1.506901
C7	C13	1.392569
C7	C10	1.508094
C8	C11	1.513340
C8	H22	1.089379
C8	H23	1.090735
C9	H25	1.089448
C9	C16	1.526729
C9	H24	1.092818
C10	H27	1.093803
C10	H26	1.087682
C10	C17	1.526577
C11	H28	1.099689
C11	H29	1.099476
C12	C15	1.384163
C12	H30	1.083944
C13	C15	1.383698
C13	H31	1.083693
C14	C19	1.517945
C15	H32	1.082739
C16	H35	1.090774
C16	H33	1.091011
C16	H34	1.090680
C17	H37	1.091114
C17	H36	1.090861
C17	H38	1.090724
C18	C20	1.514631
C18	H39	1.100093
C18	H40	1.099481
C19	H41	1.084871
C19	H42	1.087156
C20	H43	1.093218
C20	H44	1.094046
C20	C21	1.522011
C21	H45	1.090588
C21	H46	1.090956
C21	H47	1.092175

Solvation input


CPCM Dielectric	-0.03027721Eh
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	-1328.99889752	Eh
Nuclear Repulsion	1979.29596617	Eh
Electronic Energy	-3308.29486369	Eh
One Electron Energy	-5750.39737463	Eh
Two Electron Energy	2442.10251095	Eh
Potential Energy	-2653.23751583	Eh
Kinetic Energy	1324.23861831	Eh
Virial Ratio	2.00359473
Dispersion correction	-0.027178945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.56612	-19.08305	-0.51693
y	16.19524	-13.61746	2.57778
z	-10.20349	9.40944	-0.79405
μ [Debye]			6.98079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99889752	Eh
Final Single Point Energy	-1329.02607646
CPCM Dielectric	-0.03027721	Eh
Nuclear Repulsion	1979.29596617	Eh
Dispersion correction	-0.027178945	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License