pretilachlor_CONF1454_octanol

Title:	pretilachlor_CONF1454_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366413
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_CONF1454_octanol
Cl	-1.835656	-3.146962	2.433126
O	2.768922	-0.164230	-1.945240
O	0.611324	-2.039108	1.356569
N	-0.203393	-0.230482	0.283335
C	-1.289347	0.679557	0.094227
C	-2.119020	0.550463	-1.025315
C	-1.489287	1.696562	1.037488
C	1.123934	0.169484	-0.181802
C	-1.914428	-0.507280	-2.075203
C	-0.595834	1.887912	2.234393
C	1.722468	-0.774597	-1.228257
C	-3.165987	1.455425	-1.179288
C	-2.547881	2.579124	0.845637
C	-0.331009	-1.329184	1.061809
C	-3.382331	2.461354	-0.253258
C	-1.238458	0.050290	-3.325923
C	0.410038	3.019701	2.029483
C	3.983793	-0.038479	-1.234516
C	-1.748327	-1.608448	1.548015
C	5.101012	0.285730	-2.206451
C	6.428218	0.468568	-1.485529
H	1.014985	1.156041	-0.632415
H	1.794822	0.275638	0.675631
H	-2.887538	-0.918695	-2.353594
H	-1.331168	-1.339347	-1.680466
H	-1.218858	2.122907	3.100752
H	-0.060683	0.971315	2.484542
H	2.066614	-1.704241	-0.762294
H	0.958544	-1.039636	-1.961166
H	-3.823723	1.361837	-2.035380
H	-2.722415	3.362730	1.573617
H	-4.207646	3.149443	-0.384068
H	-1.851298	0.821412	-3.794938
H	-1.078590	-0.739061	-4.061882
H	-0.268601	0.494392	-3.098707
H	-0.094613	3.972341	1.862451
H	1.058535	2.833155	1.173000
H	1.044994	3.131547	2.909377
H	3.919061	0.752367	-0.474663
H	4.211795	-0.972917	-0.702225
H	-2.447878	-1.662452	0.714876
H	-2.088465	-0.819473	2.218960
H	5.185593	-0.517672	-2.943190
H	4.851854	1.197052	-2.757003
H	7.228695	0.702545	-2.187395
H	6.718640	-0.435681	-0.947330
H	6.380575	1.282690	-0.760004

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	1.777097
O2	C18	1.413101
O2	C11	1.407721
O3	C14	1.216087
N4	C8	1.462232
N4	C14	1.352573
N4	C5	1.429416
C5	C6	1.399427
C5	C7	1.401434
C6	C12	1.392409
C6	C9	1.504308
C7	C10	1.505807
C7	C13	1.391526
C8	H23	1.093870
C8	C11	1.531209
C8	H22	1.090054
C9	H25	1.090112
C9	C16	1.527128
C9	H24	1.092569
C10	H26	1.092685
C10	C17	1.527977
C10	H27	1.090464
C11	H29	1.091321
C11	H28	1.095352
C12	C15	1.384279
C12	H30	1.083637
C13	H31	1.083723
C13	C15	1.384827
C14	C19	1.524196
C15	H32	1.082461
C16	H35	1.090631
C16	H34	1.090994
C16	H33	1.090952
C17	H38	1.090822
C17	H37	1.090372
C17	H36	1.090915
C18	C20	1.515898
C18	H40	1.099315
C18	H39	1.098637
C19	H42	1.090111
C19	H41	1.089224
C20	H44	1.093478
C20	C21	1.521392
C20	H43	1.093340
C21	H47	1.091536
C21	H45	1.090011
C21	H46	1.091636

Solvation input


CPCM Dielectric	-0.02898962Eh
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	-1328.99732973	Eh
Nuclear Repulsion	1908.57800534	Eh
Electronic Energy	-3237.57533506	Eh
One Electron Energy	-5607.89808560	Eh
Two Electron Energy	2370.32275054	Eh
Potential Energy	-2653.22977727	Eh
Kinetic Energy	1324.23244755	Eh
Virial Ratio	2.00359822
Dispersion correction	-0.025143261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.77688	-24.60615	-0.82927
y	20.53502	-18.35973	2.17528
z	-17.30415	16.72742	-0.57672
μ [Debye]			6.09616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99732973	Eh
Final Single Point Energy	-1329.02247299
CPCM Dielectric	-0.02898962	Eh
Nuclear Repulsion	1908.57800534	Eh
Dispersion correction	-0.025143261	Eh

Report data

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