butachlor_CONF64_octanol

Title:	butachlor_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368713
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
butachlor_CONF64_octanol
Cl	-1.027958	1.099673	2.731092
O	2.072209	0.073302	-1.044434
O	0.469196	2.802244	0.125376
N	-0.179870	0.717168	-0.476608
C	-1.184860	-0.300500	-0.436327
C	-0.994600	-1.445710	0.343602
C	-2.343998	-0.129729	-1.210026
C	0.252913	-1.715751	1.139414
C	-2.568952	1.059650	-2.107806
C	0.867365	0.606907	-1.488957
C	-2.005183	-2.405552	0.362837
C	-3.326206	-1.112581	-1.159266
C	4.336683	0.338052	-0.319477
C	2.953363	0.954522	-0.365242
C	-3.163124	-2.242469	-0.374717
C	-0.302258	1.866444	0.238092
C	4.444317	-0.979195	0.444378
C	1.075924	-2.851953	0.538515
C	-2.236731	0.758011	-3.566645
C	-1.453469	1.968778	1.224111
C	4.073538	-0.870511	1.916399
H	-0.031836	-1.985753	2.158955
H	0.864171	-0.819498	1.223083
H	-1.994178	1.927855	-1.783397
H	-3.618945	1.352989	-2.038437
H	1.013921	1.588337	-1.951556
H	0.494803	-0.077265	-2.249491
H	-1.879008	-3.290875	0.975197
H	-4.233448	-0.984425	-1.738245
H	4.998365	1.076893	0.143761
H	4.702357	0.202500	-1.341723
H	2.594321	1.160894	0.648961
H	3.004090	1.915303	-0.890977
H	-3.941504	-2.994159	-0.336875
H	3.829276	-1.743911	-0.037072
H	5.474757	-1.336109	0.363122
H	0.510373	-3.784978	0.512701
H	1.974308	-3.032048	1.130946
H	1.386574	-2.627228	-0.482359
H	-2.842020	-0.065154	-3.949442
H	-1.188620	0.485672	-3.695659
H	-2.430776	1.630409	-4.192310
H	-1.594632	3.015970	1.479023
H	-2.392974	1.561525	0.859836
H	4.676200	-0.112135	2.421800
H	4.239641	-1.816149	2.434920
H	3.025579	-0.604053	2.062920

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	C20	1.790920
O2	C10	1.390678
O2	C14	1.419254
O3	C16	1.218018
N4	C16	1.358900
N4	C5	1.430830
N4	C10	1.460722
C5	C7	1.404056
C5	C6	1.398569
C6	C8	1.504170
C6	C11	1.393895
C7	C12	1.390434
C7	C9	1.507062
C8	C18	1.526231
C8	H23	1.088075
C8	H22	1.092450
C9	H25	1.092403
C9	H24	1.090590
C9	C19	1.526292
C10	H26	1.094843
C10	H27	1.088717
C11	C15	1.382537
C11	H28	1.083837
C12	C15	1.385193
C12	H29	1.083849
C13	C14	1.515158
C13	H30	1.094668
C13	H31	1.094111
C13	C17	1.526499
C14	H33	1.096390
C14	H32	1.095495
C15	H34	1.082749
C16	C20	1.519208
C17	H35	1.093097
C17	H36	1.093525
C17	C21	1.521885
C18	H38	1.091102
C18	H39	1.090499
C18	H37	1.091352
C19	H41	1.090573
C19	H42	1.090958
C19	H40	1.091104
C20	H43	1.086977
C20	H44	1.086840
C21	H45	1.092596
C21	H47	1.091186
C21	H46	1.091185

Solvation input


CPCM Dielectric	-0.02308153Eh
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	-1328.99867966	Eh
Nuclear Repulsion	2003.28935027	Eh
Electronic Energy	-3332.28802993	Eh
One Electron Energy	-5798.14982765	Eh
Two Electron Energy	2465.86179772	Eh
Potential Energy	-2653.24310556	Eh
Kinetic Energy	1324.24442590	Eh
Virial Ratio	2.00359016
Dispersion correction	-0.028991394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.06168	-18.24055	-1.17887
y	-10.76299	10.13409	-0.62890
z	-12.12390	11.20506	-0.91883
μ [Debye]			4.12172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99867966	Eh
Final Single Point Energy	-1329.02767106
CPCM Dielectric	-0.02308153	Eh
Nuclear Repulsion	2003.28935027	Eh
Dispersion correction	-0.028991394	Eh

Report data

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