pretilachlor_CONF398_octanol

Title:	pretilachlor_CONF398_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366345
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_CONF398_octanol
Cl	-3.035221	-2.222914	1.385999
O	2.682291	0.065179	-0.647438
O	0.026047	-3.322671	1.103103
N	0.111019	-1.247805	0.221187
C	-0.420755	0.073742	0.136231
C	-1.431591	0.341722	-0.795759
C	0.094015	1.077814	0.967744
C	1.087937	-1.711899	-0.772085
C	-2.015071	-0.708051	-1.706743
C	1.151719	0.825810	2.011997
C	1.815089	-0.617210	-1.515755
C	-1.915656	1.643700	-0.889728
C	-0.417191	2.365889	0.835667
C	-0.363952	-2.165382	1.090009
C	-1.409873	2.651165	-0.086485
C	-1.591648	-0.540702	-3.163994
C	0.661767	1.084298	3.434596
C	3.452410	1.071335	-1.270585
C	-1.446683	-1.734058	2.060898
C	2.680386	2.335760	-1.616168
C	3.602074	3.389064	-2.213326
H	1.822607	-2.343082	-0.270288
H	0.584694	-2.339057	-1.514362
H	-3.104182	-0.643011	-1.649281
H	-1.758981	-1.711332	-1.368518
H	1.532046	-0.191729	1.942565
H	2.002625	1.481567	1.810750
H	2.381126	-1.108645	-2.320148
H	1.109133	0.061746	-2.005233
H	-2.703517	1.865761	-1.600257
H	-0.027807	3.158310	1.464187
H	-1.794239	3.659563	-0.174098
H	-2.083040	-1.285995	-3.791038
H	-0.515986	-0.663135	-3.291791
H	-1.861065	0.443265	-3.550660
H	1.464423	0.898761	4.149869
H	-0.172145	0.434835	3.703622
H	0.334658	2.115682	3.572403
H	4.251094	1.318204	-0.565855
H	3.936898	0.674372	-2.174742
H	-1.496499	-0.668736	2.255794
H	-1.310504	-2.265522	2.999890
H	1.876382	2.116455	-2.323635
H	2.204503	2.729007	-0.713572
H	4.080624	3.031763	-3.127382
H	4.393512	3.670316	-1.515888
H	3.051909	4.295777	-2.466323

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	1.793857
O2	C18	1.412000
O2	C11	1.404161
O3	C14	1.221306
N4	C8	1.468449
N4	C14	1.349962
N4	C5	1.427056
C5	C7	1.401629
C5	C6	1.400788
C6	C12	1.392227
C6	C9	1.507436
C7	C13	1.392089
C7	C10	1.507550
C8	H22	1.090840
C8	C11	1.510013
C8	H23	1.094329
C9	C16	1.526720
C9	H25	1.089289
C9	H24	1.092563
C10	H26	1.088510
C10	H27	1.092959
C10	C17	1.526649
C11	H28	1.099525
C11	H29	1.094963
C12	C15	1.384197
C12	H30	1.083922
C13	C15	1.384617
C13	H31	1.083784
C14	C19	1.516896
C15	H32	1.082719
C16	H35	1.091003
C16	H34	1.090124
C16	H33	1.090923
C17	H38	1.090754
C17	H36	1.091007
C17	H37	1.090682
C18	H39	1.093382
C18	C20	1.521256
C18	H40	1.099913
C19	H42	1.087522
C19	H41	1.084148
C20	H43	1.093173
C20	C21	1.521695
C20	H44	1.093521
C21	H46	1.091740
C21	H47	1.090329
C21	H45	1.091867

Solvation input


CPCM Dielectric	-0.02760541Eh
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	-1328.99432867	Eh
Nuclear Repulsion	2008.59304421	Eh
Electronic Energy	-3337.58737288	Eh
One Electron Energy	-5808.49456960	Eh
Two Electron Energy	2470.90719672	Eh
Potential Energy	-2653.23794324	Eh
Kinetic Energy	1324.24361456	Eh
Virial Ratio	2.00358749
Dispersion correction	-0.029307809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.33162	-20.77082	0.56080
y	21.75052	-19.30790	2.44262
z	-13.96787	12.96313	-1.00474
μ [Debye]			6.86304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99432867	Eh
Final Single Point Energy	-1329.02363648
CPCM Dielectric	-0.02760541	Eh
Nuclear Repulsion	2008.59304421	Eh
Dispersion correction	-0.029307809	Eh

Report data

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