pretilachlor_CONF628_octanol

Title:	pretilachlor_CONF628_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366324
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_CONF628_octanol
Cl	-2.900977	-2.314659	1.112986
O	2.662516	0.311129	-0.706122
O	0.390645	-3.057020	1.020649
N	0.016974	-1.070945	0.015173
C	-0.658035	0.185610	-0.025931
C	-1.644952	0.384895	-1.003357
C	-0.311078	1.188367	0.890692
C	0.999989	-1.376046	-1.021488
C	-2.004350	-0.696114	-1.992241
C	0.717558	0.965729	1.972791
C	2.438320	-1.074486	-0.653699
C	-2.280656	1.621443	-1.048596
C	-0.984811	2.404613	0.813676
C	-0.234251	-2.010613	0.953946
C	-1.956172	2.621353	-0.147634
C	-3.463871	-0.712353	-2.425256
C	1.584314	2.177881	2.286918
C	3.985431	0.671993	-0.375557
C	-1.388562	-1.768201	1.908989
C	4.251091	2.101495	-0.800417
C	4.116214	2.326673	-2.299210
H	0.921358	-2.431514	-1.280350
H	0.737877	-0.813094	-1.917636
H	-1.757761	-1.671765	-1.573609
H	-1.372409	-0.588354	-2.880056
H	0.203307	0.656484	2.889207
H	1.365696	0.131395	1.710138
H	2.679011	-1.485749	0.335326
H	3.084060	-1.593498	-1.376727
H	-3.045615	1.809614	-1.790509
H	-0.750974	3.195979	1.514003
H	-2.466402	3.575093	-0.193628
H	-3.742450	0.167185	-3.005831
H	-4.134758	-0.774940	-1.567410
H	-3.652533	-1.582022	-3.055653
H	2.371915	1.900015	2.988004
H	1.020365	2.989725	2.745643
H	2.062998	2.570864	1.389915
H	4.157057	0.556320	0.704054
H	4.699550	0.005332	-0.881058
H	-1.534125	-0.734586	2.205292
H	-1.245771	-2.377867	2.797116
H	3.587839	2.781441	-0.258299
H	5.266396	2.348943	-0.479507
H	4.392328	3.347424	-2.566769
H	3.095291	2.165533	-2.646625
H	4.768170	1.654412	-2.861306

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	1.794334
O2	C11	1.404614
O2	C18	1.410532
O3	C14	1.220619
N4	C14	1.351808
N4	C5	1.426975
N4	C8	1.460846
C5	C7	1.402176
C5	C6	1.403240
C6	C12	1.391121
C6	C9	1.508522
C7	C13	1.392516
C7	C10	1.509503
C8	H23	1.090275
C8	H22	1.089589
C8	C11	1.514927
C9	H25	1.095069
C9	C16	1.522487
C9	H24	1.089933
C10	C17	1.522910
C10	H27	1.088661
C10	H26	1.095402
C11	H28	1.097834
C11	H29	1.099601
C12	C15	1.384501
C12	H30	1.082130
C13	C15	1.383703
C13	H31	1.082311
C14	C19	1.517664
C15	H32	1.082622
C16	H34	1.090828
C16	H35	1.090559
C16	H33	1.090074
C17	H38	1.090041
C17	H37	1.089751
C17	H36	1.090434
C18	H39	1.099271
C18	H40	1.099970
C18	C20	1.514780
C19	H42	1.086670
C19	H41	1.085055
C20	H44	1.093187
C20	C21	1.521604
C20	H43	1.093673
C21	H46	1.090388
C21	H45	1.090761
C21	H47	1.092215

Solvation input


CPCM Dielectric	-0.02593637Eh
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	-1328.99773890	Eh
Nuclear Repulsion	1984.26385385	Eh
Electronic Energy	-3313.26159275	Eh
One Electron Energy	-5760.33581720	Eh
Two Electron Energy	2447.07422445	Eh
Potential Energy	-2653.24296786	Eh
Kinetic Energy	1324.24522896	Eh
Virial Ratio	2.00358884
Dispersion correction	-0.027348251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.98834	-22.28255	0.70579
y	19.13072	-17.52609	1.60463
z	-9.98147	9.86274	-0.11873
μ [Debye]			4.46595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9977389	Eh
Final Single Point Energy	-1329.02508715
CPCM Dielectric	-0.02593637	Eh
Nuclear Repulsion	1984.26385385	Eh
Dispersion correction	-0.027348251	Eh

Report data

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