pretilachlor_CONF88_octanol

Title:	pretilachlor_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366295
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_CONF88_octanol
Cl	-0.501665	-2.669252	1.813657
O	1.828639	-0.623148	-1.838911
O	1.739996	-0.608929	1.443901
N	0.236547	0.661665	0.325633
C	-1.113603	1.064240	0.083546
C	-1.950903	0.291480	-0.731573
C	-1.560360	2.261278	0.662335
C	1.278514	1.332288	-0.449647
C	-1.537285	-1.026350	-1.335309
C	-0.725312	3.062767	1.626230
C	1.495072	0.739434	-1.834388
C	-3.249947	0.746143	-0.954627
C	-2.856322	2.686344	0.393954
C	0.585499	-0.272148	1.237809
C	-3.698741	1.934835	-0.408958
C	-1.677415	-1.072220	-2.853823
C	-1.015863	2.683835	3.076426
C	3.184092	-0.910510	-1.560096
C	-0.523203	-0.897628	2.066925
C	3.345735	-2.409339	-1.414902
C	4.779484	-2.791422	-1.083238
H	0.988224	2.375301	-0.589067
H	2.200549	1.339155	0.129807
H	-2.157105	-1.814674	-0.899007
H	-0.512613	-1.274111	-1.069823
H	0.341232	2.947714	1.434408
H	-0.947055	4.122694	1.485066
H	0.580188	0.845011	-2.422250
H	2.261902	1.344563	-2.337877
H	-3.921113	0.153916	-1.565069
H	-3.211216	3.611750	0.832504
H	-4.709773	2.271585	-0.600227
H	-1.084889	-0.294339	-3.336602
H	-2.711601	-0.945519	-3.175327
H	-1.334398	-2.034304	-3.236130
H	-2.070478	2.820193	3.320372
H	-0.433682	3.303151	3.760251
H	-0.761177	1.642834	3.278835
H	3.823478	-0.536669	-2.372625
H	3.518728	-0.414808	-0.641221
H	-1.525508	-0.544120	1.850763
H	-0.308810	-0.717579	3.119645
H	2.676813	-2.766672	-0.626637
H	3.035910	-2.901263	-2.341111
H	4.889199	-3.873106	-1.000732
H	5.097327	-2.357558	-0.133480
H	5.476327	-2.450286	-1.851226

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	1.789765
O2	C18	1.413353
O2	C11	1.402825
O3	C14	1.220147
N4	C8	1.461674
N4	C14	1.351236
N4	C5	1.429538
C5	C7	1.402672
C5	C6	1.400945
C6	C12	1.394269
C6	C9	1.507399
C7	C13	1.390046
C7	C10	1.506248
C8	H23	1.089019
C8	C11	1.521802
C8	H22	1.091596
C9	H24	1.093614
C9	H25	1.087116
C9	C16	1.525656
C10	H27	1.092036
C10	C17	1.526787
C10	H26	1.089747
C11	H29	1.098959
C11	H28	1.092585
C12	C15	1.382809
C12	H30	1.083437
C13	H31	1.083814
C13	C15	1.385317
C14	C19	1.519170
C15	H32	1.082668
C16	H33	1.090533
C16	H35	1.090608
C16	H34	1.090394
C17	H36	1.091016
C17	H38	1.090650
C17	H37	1.090919
C18	H39	1.099443
C18	C20	1.514496
C18	H40	1.096373
C19	H41	1.084578
C19	H42	1.089312
C20	C21	1.520403
C20	H44	1.093546
C20	H43	1.093849
C21	H46	1.091468
C21	H45	1.090360
C21	H47	1.091682

Solvation input


CPCM Dielectric	-0.02837626Eh
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	-1328.99787595	Eh
Nuclear Repulsion	1987.07726269	Eh
Electronic Energy	-3316.07513864	Eh
One Electron Energy	-5766.16650234	Eh
Two Electron Energy	2450.09136370	Eh
Potential Energy	-2653.23585028	Eh
Kinetic Energy	1324.23797433	Eh
Virial Ratio	2.00359445
Dispersion correction	-0.027669965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.17691	-11.26075	-1.08384
y	8.07372	-5.79941	2.27430
z	-11.73504	11.29246	-0.44258
μ [Debye]			6.50176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99787595	Eh
Final Single Point Energy	-1329.02554591
CPCM Dielectric	-0.02837626	Eh
Nuclear Repulsion	1987.07726269	Eh
Dispersion correction	-0.027669965	Eh

Report data

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