pretilachlor_CONF1682_octanol

Title:	pretilachlor_CONF1682_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366389
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_CONF1682_octanol
Cl	-1.627523	-3.220036	2.056499
O	3.009210	0.367375	-1.763263
O	0.780699	-1.916962	1.128099
N	-0.092126	-0.027904	0.260205
C	-1.214492	0.827939	0.043721
C	-1.986635	0.692291	-1.118011
C	-1.489417	1.823619	0.991851
C	1.231371	0.469080	-0.103206
C	-1.754446	-0.389838	-2.142314
C	-0.677414	2.002795	2.247473
C	1.726252	-0.099938	-1.431250
C	-3.029486	1.593368	-1.321602
C	-2.548889	2.692937	0.753178
C	-0.185408	-1.210141	0.912660
C	-3.309422	2.586229	-0.398974
C	-2.976787	-1.274447	-2.370808
C	0.211583	3.243279	2.198620
C	4.065784	-0.213157	-1.023981
C	-1.582557	-1.574332	1.390781
C	5.374389	0.035518	-1.746111
C	6.554812	-0.520479	-0.964411
H	1.172208	1.554706	-0.177937
H	1.929390	0.239765	0.703746
H	-0.915050	-1.020569	-1.854363
H	-1.471038	0.076262	-3.090241
H	-1.362681	2.092861	3.094076
H	-0.062224	1.125903	2.449172
H	1.704003	-1.197127	-1.405618
H	1.062065	0.223071	-2.235603
H	-3.631197	1.516184	-2.219251
H	-2.777966	3.462417	1.481279
H	-4.125871	3.274792	-0.576281
H	-3.829214	-0.710442	-2.750097
H	-3.290260	-1.770081	-1.450739
H	-2.749384	-2.051479	-3.101703
H	0.778930	3.345139	3.124724
H	-0.377888	4.152228	2.071802
H	0.926104	3.195107	1.376239
H	4.119279	0.208958	-0.011706
H	3.902535	-1.294006	-0.908355
H	-2.314191	-1.520202	0.587512
H	-1.900038	-0.884805	2.174181
H	5.335265	-0.423890	-2.737487
H	5.507303	1.110182	-1.899386
H	6.639106	-0.053943	0.018950
H	7.493452	-0.344609	-1.490506
H	6.463394	-1.597539	-0.811045

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	1.775822
O2	C18	1.414180
O2	C11	1.405203
O3	C14	1.216295
N4	C14	1.353545
N4	C8	1.459693
N4	C5	1.427949
C5	C6	1.401509
C5	C7	1.402110
C6	C12	1.393172
C6	C9	1.508016
C7	C13	1.391100
C7	C10	1.506001
C8	H22	1.089802
C8	H23	1.091324
C8	C11	1.527216
C9	H24	1.088725
C9	H25	1.093680
C9	C16	1.526060
C10	H26	1.092904
C10	C17	1.526926
C10	H27	1.089991
C11	H28	1.097714
C11	H29	1.092000
C12	C15	1.383972
C12	H30	1.083415
C13	H31	1.083839
C13	C15	1.384648
C14	C19	1.520941
C15	H32	1.082657
C16	H35	1.090733
C16	H33	1.090226
C16	H34	1.091075
C17	H36	1.090838
C17	H38	1.090491
C17	H37	1.090755
C18	C20	1.515176
C18	H40	1.099206
C18	H39	1.098064
C19	H42	1.090852
C19	H41	1.087869
C20	H44	1.093646
C20	C21	1.521048
C20	H43	1.093349
C21	H45	1.091678
C21	H47	1.091759
C21	H46	1.090299

Solvation input


CPCM Dielectric	-0.02962490Eh
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	-1328.99749300	Eh
Nuclear Repulsion	1904.12202562	Eh
Electronic Energy	-3233.11951862	Eh
One Electron Energy	-5598.97072761	Eh
Two Electron Energy	2365.85120899	Eh
Potential Energy	-2653.23735083	Eh
Kinetic Energy	1324.23985783	Eh
Virial Ratio	2.00359273
Dispersion correction	-0.024747713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.27196	-20.37004	-1.09808
y	16.08865	-14.13349	1.95516
z	-12.37670	11.94323	-0.43347
μ [Debye]			5.80528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.997493	Eh
Final Single Point Energy	-1329.02224071
CPCM Dielectric	-0.0296249	Eh
Nuclear Repulsion	1904.12202562	Eh
Dispersion correction	-0.024747713	Eh

Report data

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