pretilachlor_CONF349_octanol

Title:	pretilachlor_CONF349_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366351
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_CONF349_octanol
Cl	-1.707163	-2.378386	2.964972
O	2.638229	0.328823	-0.596028
O	0.023485	-3.126577	0.676049
N	-0.058821	-1.095859	-0.308337
C	-0.570209	0.237537	-0.377797
C	-1.397851	0.581203	-1.454638
C	-0.189248	1.188197	0.580337
C	1.032611	-1.437125	-1.219720
C	-1.926775	-0.429270	-2.439217
C	0.639303	0.865875	1.797989
C	2.419923	-1.051833	-0.733846
C	-1.797098	1.907368	-1.591289
C	-0.620826	2.501188	0.408565
C	-0.507362	-2.036287	0.551838
C	-1.404780	2.865333	-0.672666
C	-3.370513	-0.816208	-2.130175
C	-0.105802	1.129528	3.104249
C	2.692228	1.048148	-1.809274
C	-1.782542	-1.715549	1.312845
C	3.030370	2.496377	-1.522648
C	4.372917	2.696681	-0.836707
H	1.023924	-2.513151	-1.390161
H	0.825117	-0.974092	-2.185152
H	-1.316810	-1.331496	-2.461510
H	-1.879194	-0.002492	-3.443811
H	0.979721	-0.168433	1.782991
H	1.544140	1.477839	1.781441
H	2.607420	-1.499704	0.244677
H	3.144130	-1.493262	-1.434471
H	-2.425800	2.187376	-2.428648
H	-0.325228	3.253910	1.129929
H	-1.713426	3.895826	-0.795221
H	-4.031191	0.051789	-2.149264
H	-3.459208	-1.276949	-1.145547
H	-3.742982	-1.531791	-2.864908
H	0.516101	0.855515	3.957657
H	-1.028244	0.551979	3.172457
H	-0.366167	2.182633	3.217059
H	3.448989	0.608936	-2.476616
H	1.734702	1.004163	-2.343863
H	-2.610589	-2.205635	0.798122
H	-2.013912	-0.658023	1.388251
H	3.023838	3.022141	-2.481203
H	2.230197	2.945993	-0.927168
H	4.394522	2.256132	0.160481
H	4.598928	3.758225	-0.726513
H	5.184023	2.248809	-1.415018

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	1.781729
O2	C11	1.404586
O2	C18	1.411492
O3	C14	1.218999
N4	C8	1.462295
N4	C14	1.351109
N4	C5	1.429786
C5	C7	1.402464
C5	C6	1.400958
C6	C12	1.391684
C6	C9	1.506722
C7	C13	1.392735
C7	C10	1.507669
C8	C11	1.519591
C8	H23	1.090648
C8	H22	1.089476
C9	H25	1.092526
C9	H24	1.089296
C9	C16	1.526305
C10	C17	1.526764
C10	H27	1.092476
C10	H26	1.088991
C11	H28	1.092360
C11	H29	1.100096
C12	H30	1.083901
C12	C15	1.384008
C13	H31	1.083667
C13	C15	1.384285
C14	C19	1.519239
C15	H32	1.082681
C16	H33	1.090999
C16	H34	1.090707
C16	H35	1.091158
C17	H36	1.090941
C17	H38	1.090663
C17	H37	1.090465
C18	H40	1.097532
C18	C20	1.514550
C18	H39	1.100427
C19	H42	1.085163
C19	H41	1.091231
C20	H44	1.094088
C20	H43	1.093297
C20	C21	1.520878
C21	H46	1.090917
C21	H45	1.090383
C21	H47	1.092211

Solvation input


CPCM Dielectric	-0.02846465Eh
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	-1328.99591766	Eh
Nuclear Repulsion	2000.38803209	Eh
Electronic Energy	-3329.38394974	Eh
One Electron Energy	-5791.99933500	Eh
Two Electron Energy	2462.61538526	Eh
Potential Energy	-2653.23587593	Eh
Kinetic Energy	1324.23995827	Eh
Virial Ratio	2.00359146
Dispersion correction	-0.028979541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.19384	-12.65621	-0.46237
y	19.29262	-17.37344	1.91918
z	-16.54147	14.38915	-2.15232
μ [Debye]			7.42340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99591766	Eh
Final Single Point Energy	-1329.0248972
CPCM Dielectric	-0.02846465	Eh
Nuclear Repulsion	2000.38803209	Eh
Dispersion correction	-0.028979541	Eh

Report data

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