pretilachlor_CONF32_octanol

Title:	pretilachlor_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366353
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_CONF32_octanol
Cl	-3.091367	-1.982540	1.175267
O	2.148144	0.289210	-1.282225
O	-0.033953	-3.173081	1.676329
N	0.244069	-1.176991	0.646021
C	-0.288234	0.102347	0.297242
C	-1.080382	0.216890	-0.850989
C	0.024600	1.216919	1.086554
C	1.456935	-1.646364	-0.027558
C	-1.425050	-0.949371	-1.741247
C	0.845432	1.128895	2.349498
C	2.512660	-0.583629	-0.245286
C	-1.553958	1.477413	-1.202089
C	-0.458591	2.460559	0.689161
C	-0.408349	-2.029727	1.466648
C	-1.240605	2.593614	-0.445600
C	-0.735064	-0.883282	-3.101838
C	0.111447	1.643375	3.584820
C	2.908845	1.474210	-1.316499
C	-1.662768	-1.521118	2.153557
C	2.421283	2.357871	-2.445363
C	2.593258	1.745495	-3.827232
H	1.903670	-2.419216	0.595719
H	1.201411	-2.117835	-0.982032
H	-2.506788	-0.956540	-1.894776
H	-1.185659	-1.898638	-1.263803
H	1.168491	0.104343	2.530243
H	1.760608	1.712819	2.213816
H	2.698685	-0.040276	0.689798
H	3.449294	-1.103297	-0.491547
H	-2.176512	1.583389	-2.083061
H	-0.220967	3.338205	1.278577
H	-1.611651	3.568255	-0.736510
H	0.348471	-0.951586	-3.008552
H	-0.965669	0.045248	-3.626341
H	-1.065249	-1.708167	-3.735160
H	-0.152167	2.697588	3.496375
H	0.741027	1.539460	4.469593
H	-0.808409	1.086093	3.768472
H	2.819038	2.008758	-0.359660
H	3.977140	1.247427	-1.452818
H	-1.700870	-0.446284	2.294594
H	-1.753395	-2.011604	3.119911
H	1.371830	2.616532	-2.275393
H	2.979045	3.296264	-2.386965
H	2.005484	0.835047	-3.948195
H	3.637595	1.494840	-4.023435
H	2.272610	2.441013	-4.603840

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	1.791886
O2	C11	1.403553
O2	C18	1.408569
O3	C14	1.221228
N4	C8	1.464604
N4	C14	1.351383
N4	C5	1.428880
C5	C7	1.401124
C5	C6	1.399662
C6	C12	1.391569
C6	C9	1.507156
C7	C13	1.392133
C7	C10	1.508821
C8	C11	1.513726
C8	H22	1.088736
C8	H23	1.094805
C9	H25	1.089206
C9	H24	1.092602
C9	C16	1.526976
C10	C17	1.526252
C10	H27	1.094040
C10	H26	1.089377
C11	H28	1.097370
C11	H29	1.099083
C12	C15	1.384330
C12	H30	1.083935
C13	H31	1.083577
C13	C15	1.384533
C14	C19	1.517924
C15	H32	1.082695
C16	H34	1.091077
C16	H35	1.091125
C16	H33	1.089686
C17	H37	1.090868
C17	H36	1.090266
C17	H38	1.091067
C18	H39	1.099703
C18	H40	1.100576
C18	C20	1.514235
C19	H41	1.084717
C19	H42	1.087488
C20	H43	1.094142
C20	C21	1.521230
C20	H44	1.093202
C21	H46	1.091771
C21	H47	1.090725
C21	H45	1.090425

Solvation input


CPCM Dielectric	-0.02730178Eh
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	-1328.99445358	Eh
Nuclear Repulsion	2026.44906510	Eh
Electronic Energy	-3355.44351868	Eh
One Electron Energy	-5844.51121113	Eh
Two Electron Energy	2489.06769246	Eh
Potential Energy	-2653.24375850	Eh
Kinetic Energy	1324.24930492	Eh
Virial Ratio	2.00358327
Dispersion correction	-0.030070851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.66800	-20.48711	1.18089
y	18.40683	-16.08240	2.32443
z	-13.33045	13.41269	0.08225
μ [Debye]			6.63027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99445358	Eh
Final Single Point Energy	-1329.02452443
CPCM Dielectric	-0.02730178	Eh
Nuclear Repulsion	2026.4490651	Eh
Dispersion correction	-0.030070851	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License