pretilachlor_CONF790_octanol

Title:	pretilachlor_CONF790_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366304
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_CONF790_octanol
Cl	-1.451734	-3.057968	1.332114
O	2.117438	-0.161668	-1.539461
O	1.020319	-1.422529	2.260921
N	0.255320	0.153917	0.840528
C	-0.838570	0.900031	0.298293
C	-1.504688	0.454890	-0.850236
C	-1.218574	2.082876	0.949536
C	1.616038	0.664657	0.651679
C	-1.158725	-0.824280	-1.567486
C	-0.585993	2.551639	2.234158
C	2.525468	-0.202426	-0.195323
C	-2.569824	1.218081	-1.327350
C	-2.272143	2.822443	0.425148
C	0.085350	-0.879956	1.694580
C	-2.948460	2.393295	-0.704798
C	-0.876465	-0.623087	-3.052805
C	-1.334140	2.046738	3.465065
C	2.687599	-1.173732	-2.342200
C	-1.325585	-1.380673	1.947759
C	4.180408	-1.014990	-2.584260
C	4.553553	0.329107	-3.189990
H	1.538914	1.653644	0.200534
H	2.092883	0.797423	1.624694
H	-1.993641	-1.521421	-1.456821
H	-0.303841	-1.308993	-1.101337
H	0.460299	2.256782	2.304421
H	-0.591329	3.643540	2.244021
H	3.543204	0.192096	-0.073581
H	2.540144	-1.232557	0.177948
H	-3.113432	0.881406	-2.201819
H	-2.572162	3.739182	0.919349
H	-3.776253	2.971375	-1.095309
H	-0.583709	-1.566672	-3.514384
H	-0.070993	0.093182	-3.211778
H	-1.752350	-0.260038	-3.591324
H	-0.881743	2.440840	4.376085
H	-1.315017	0.958959	3.536981
H	-2.379172	2.358678	3.450763
H	2.487261	-2.161997	-1.905050
H	2.159406	-1.131545	-3.298055
H	-2.117787	-0.799637	1.489407
H	-1.493205	-1.416337	3.022441
H	4.740038	-1.178756	-1.658938
H	4.481108	-1.821602	-3.258877
H	4.311104	1.159741	-2.525628
H	4.029538	0.499478	-4.132894
H	5.623321	0.382793	-3.396225

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	1.791159
O2	C11	1.405296
O2	C18	1.412001
O3	C14	1.220367
N4	C8	1.465631
N4	C14	1.351735
N4	C5	1.430839
C5	C6	1.400351
C5	C7	1.402727
C6	C9	1.506789
C6	C12	1.394494
C7	C10	1.506702
C7	C13	1.389946
C8	H22	1.089759
C8	H23	1.091680
C8	C11	1.515357
C9	C16	1.525228
C9	H24	1.093315
C9	H25	1.087689
C10	H27	1.091959
C10	C17	1.526362
C10	H26	1.089314
C11	H29	1.095772
C11	H28	1.098297
C12	C15	1.382774
C12	H30	1.083308
C13	H31	1.083816
C13	C15	1.385045
C14	C19	1.518405
C15	H32	1.082551
C16	H33	1.090465
C16	H35	1.090404
C16	H34	1.089541
C17	H37	1.090321
C17	H36	1.090842
C17	H38	1.090689
C18	C20	1.520615
C18	H40	1.092898
C18	H39	1.099046
C19	H41	1.084100
C19	H42	1.088260
C20	H43	1.093721
C20	H44	1.093687
C20	C21	1.520770
C21	H45	1.090922
C21	H47	1.090788
C21	H46	1.092102

Solvation input


CPCM Dielectric	-0.02626470Eh
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	-1328.99614251	Eh
Nuclear Repulsion	1972.43945980	Eh
Electronic Energy	-3301.43560231	Eh
One Electron Energy	-5736.57236885	Eh
Two Electron Energy	2435.13676654	Eh
Potential Energy	-2653.24245491	Eh
Kinetic Energy	1324.24631240	Eh
Virial Ratio	2.00358682
Dispersion correction	-0.027494604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.70840	-16.13132	-0.42291
y	13.81332	-12.19628	1.61703
z	-14.59777	14.05741	-0.54036
μ [Debye]			4.46492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99614251	Eh
Final Single Point Energy	-1329.02363711
CPCM Dielectric	-0.0262647	Eh
Nuclear Repulsion	1972.4394598	Eh
Dispersion correction	-0.027494604	Eh

Report data

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