pretilachlor_CONF1215_octanol

Title:	pretilachlor_CONF1215_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366429
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_CONF1215_octanol
Cl	-3.150434	-2.444953	0.772855
O	2.585702	0.420541	-0.255734
O	-0.097222	-3.178058	1.517277
N	0.120585	-1.193542	0.471520
C	-0.382344	0.110397	0.177463
C	-1.086498	0.327280	-1.009316
C	-0.125599	1.143593	1.093538
C	1.393387	-1.655435	-0.102312
C	-1.362790	-0.780868	-1.995749
C	0.597900	0.849110	2.383903
C	2.089252	-0.661871	-1.002547
C	-1.515302	1.626921	-1.284368
C	-0.575474	2.419024	0.781048
C	-0.538408	-2.068323	1.257848
C	-1.258984	2.659357	-0.403426
C	-2.773724	-0.772314	-2.573040
C	0.938049	2.057335	3.241765
C	2.735162	1.619667	-0.982424
C	-1.898257	-1.664248	1.795375
C	3.870503	1.595904	-1.993050
C	4.007961	2.934979	-2.701210
H	2.071006	-1.942100	0.706389
H	1.208642	-2.556591	-0.693120
H	-1.180590	-1.749862	-1.531703
H	-0.643801	-0.706726	-2.818428
H	-0.006501	0.160305	2.985470
H	1.518017	0.304520	2.160450
H	2.902619	-1.210740	-1.494528
H	1.421909	-0.320676	-1.803077
H	-2.053647	1.834084	-2.200554
H	-0.395569	3.242433	1.459267
H	-1.596403	3.661871	-0.634820
H	-2.924009	-1.650323	-3.202593
H	-2.966753	0.102253	-3.194645
H	-3.527679	-0.797431	-1.786158
H	0.047638	2.587294	3.584651
H	1.571745	2.771064	2.711683
H	1.483131	1.735895	4.129883
H	1.792068	1.876176	-1.487595
H	2.920343	2.401382	-0.240332
H	-2.100415	-0.597856	1.798853
H	-2.010244	-2.054019	2.804485
H	4.804680	1.346778	-1.481437
H	3.700119	0.810984	-2.735800
H	4.210918	3.743461	-1.996126
H	3.098118	3.194576	-3.246118
H	4.825716	2.917761	-3.422281

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	1.795270
O2	C11	1.405634
O2	C18	1.410078
O3	C14	1.222072
N4	C8	1.470596
N4	C14	1.348268
N4	C5	1.428168
C5	C7	1.404495
C5	C6	1.396895
C6	C12	1.395920
C6	C9	1.509099
C7	C13	1.388078
C7	C10	1.508381
C8	H22	1.093317
C8	C11	1.510570
C8	H23	1.093283
C9	H24	1.089718
C9	C16	1.524491
C9	H25	1.095100
C10	H27	1.092303
C10	C17	1.520341
C10	H26	1.096191
C11	H28	1.097665
C11	H29	1.096635
C12	C15	1.381189
C12	H30	1.082649
C13	C15	1.388497
C13	H31	1.081827
C14	C19	1.517037
C15	H32	1.082788
C16	H35	1.090074
C16	H33	1.090790
C16	H34	1.090193
C17	H36	1.091448
C17	H37	1.091772
C17	H38	1.090501
C18	H39	1.100191
C18	H40	1.093650
C18	C20	1.520174
C19	H41	1.085390
C19	H42	1.087550
C20	H43	1.093846
C20	C21	1.521022
C20	H44	1.093987
C21	H45	1.091778
C21	H47	1.090396
C21	H46	1.091847

Solvation input


CPCM Dielectric	-0.02677813Eh
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	-1328.99441208	Eh
Nuclear Repulsion	1995.77333649	Eh
Electronic Energy	-3324.76774857	Eh
One Electron Energy	-5782.77955099	Eh
Two Electron Energy	2458.01180242	Eh
Potential Energy	-2653.21691770	Eh
Kinetic Energy	1324.22250563	Eh
Virial Ratio	2.00360355
Dispersion correction	-0.028370709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.49506	-20.98286	0.51219
y	21.99165	-19.68497	2.30669
z	-12.12023	11.06091	-1.05932
μ [Debye]			6.58188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99441208	Eh
Final Single Point Energy	-1329.02278279
CPCM Dielectric	-0.02677813	Eh
Nuclear Repulsion	1995.77333649	Eh
Dispersion correction	-0.028370709	Eh

Report data

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