pretilachlor_CONF1536_octanol

Title:	pretilachlor_CONF1536_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366402
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_CONF1536_octanol
Cl	-2.921795	-2.943200	2.119464
O	2.040291	0.077172	-1.745785
O	-0.231131	-3.242173	1.124101
N	0.157988	-1.162895	0.343486
C	-0.334313	0.157925	0.116646
C	-1.035797	0.416658	-1.073389
C	-0.128826	1.144552	1.083794
C	1.499076	-1.573388	-0.089264
C	-1.238350	-0.680932	-2.088428
C	0.594779	0.874517	2.379314
C	2.414800	-0.442868	-0.495676
C	-1.532408	1.697609	-1.272231
C	-0.646107	2.418046	0.842154
C	-0.605256	-2.096102	0.956423
C	-1.339756	2.690681	-0.320447
C	-2.141116	-0.337879	-3.262068
C	1.711404	1.868932	2.681547
C	2.838036	1.153139	-2.190785
C	-1.967156	-1.608701	1.436948
C	2.518292	2.483351	-1.525099
C	3.366350	3.603531	-2.109241
H	1.984509	-2.089395	0.741302
H	1.424718	-2.294016	-0.908839
H	-1.641610	-1.567156	-1.590284
H	-0.261531	-0.986151	-2.472051
H	-0.133024	0.901662	3.196442
H	1.006648	-0.134605	2.382931
H	2.440002	0.327868	0.282664
H	3.429417	-0.862566	-0.546369
H	-2.080901	1.935863	-2.173786
H	-0.513370	3.200297	1.579512
H	-1.738932	3.682639	-0.491194
H	-1.745090	0.479630	-3.865937
H	-3.146480	-0.062360	-2.939991
H	-2.235808	-1.204642	-3.916670
H	2.469263	1.872325	1.896466
H	2.207123	1.607139	3.617093
H	1.340808	2.888618	2.787182
H	3.904873	0.918630	-2.061783
H	2.661308	1.235809	-3.266714
H	-2.545972	-1.168051	0.626686
H	-1.852627	-0.851186	2.212277
H	1.457395	2.710720	-1.662078
H	2.691027	2.424800	-0.447045
H	4.432418	3.416246	-1.966180
H	3.137355	4.558963	-1.636348
H	3.194089	3.719291	-3.181190

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	1.777091
O2	C11	1.404803
O2	C18	1.411427
O3	C14	1.217195
N4	C8	1.467751
N4	C14	1.352445
N4	C5	1.427719
C5	C7	1.396794
C5	C6	1.405420
C6	C12	1.388163
C6	C9	1.508654
C7	C13	1.395620
C7	C10	1.508276
C8	C11	1.510562
C8	H22	1.091672
C8	H23	1.093863
C9	H24	1.093691
C9	H25	1.092932
C9	C16	1.519902
C10	H27	1.089943
C10	C17	1.525470
C10	H26	1.094592
C11	H28	1.095665
C11	H29	1.099165
C12	C15	1.388956
C12	H30	1.081855
C13	C15	1.380985
C13	H31	1.083159
C14	C19	1.524216
C15	H32	1.082810
C16	H34	1.091055
C16	H35	1.090297
C16	H33	1.090787
C17	H37	1.090651
C17	H38	1.090073
C17	H36	1.091198
C18	H40	1.093476
C18	H39	1.099899
C18	C20	1.521459
C19	H41	1.088910
C19	H42	1.089991
C20	H44	1.093374
C20	H43	1.093601
C20	C21	1.521587
C21	H47	1.091856
C21	H45	1.091807
C21	H46	1.090375

Solvation input


CPCM Dielectric	-0.02956276Eh
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	-1328.99534542	Eh
Nuclear Repulsion	1987.63413200	Eh
Electronic Energy	-3316.62947743	Eh
One Electron Energy	-5766.34515422	Eh
Two Electron Energy	2449.71567679	Eh
Potential Energy	-2653.22080974	Eh
Kinetic Energy	1324.22546432	Eh
Virial Ratio	2.00360202
Dispersion correction	-0.028303994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.95019	-21.83089	1.11931
y	27.40715	-24.49190	2.91525
z	-15.57160	15.02346	-0.54814
μ [Debye]			8.05874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99534542	Eh
Final Single Point Energy	-1329.02364942
CPCM Dielectric	-0.02956276	Eh
Nuclear Repulsion	1987.634132	Eh
Dispersion correction	-0.028303994	Eh

Report data

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