pretilachlor_CONF1384_octanol

Title:	pretilachlor_CONF1384_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366420
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_CONF1384_octanol
Cl	-2.259436	-1.669492	2.715024
O	3.409630	-0.020495	-0.852198
O	0.470001	-2.592883	1.091474
N	0.005321	-0.484180	0.430054
C	-0.936679	0.522147	0.058607
C	-1.490430	0.517431	-1.227358
C	-1.239481	1.528864	0.989455
C	1.417218	-0.122536	0.395012
C	-1.208999	-0.554404	-2.250530
C	-0.615741	1.543552	2.362957
C	2.063550	-0.408338	-0.951047
C	-2.360589	1.550000	-1.571084
C	-2.117027	2.535940	0.602209
C	-0.347644	-1.725837	0.830646
C	-2.670575	2.550197	-0.668467
C	-2.457839	-1.320529	-2.679657
C	-1.511329	2.088743	3.467286
C	4.107684	-0.108274	-2.074110
C	-1.828037	-2.010891	1.006614
C	5.530833	0.372085	-1.876935
C	6.309235	0.360479	-3.183498
H	1.498965	0.943117	0.611810
H	1.945013	-0.656166	1.185809
H	-0.470017	-1.265099	-1.883133
H	-0.761121	-0.086034	-3.131538
H	-0.301637	0.536924	2.636578
H	0.304178	2.136702	2.324449
H	1.974429	-1.474198	-1.202723
H	1.552515	0.158398	-1.741502
H	-2.795900	1.570336	-2.563193
H	-2.373224	3.325083	1.297225
H	-3.347112	3.346107	-0.953504
H	-3.195889	-0.669135	-3.149245
H	-2.940007	-1.811946	-1.833276
H	-2.197046	-2.093405	-3.403929
H	-1.027674	1.957717	4.436028
H	-2.466687	1.563395	3.501774
H	-1.716313	3.153574	3.356152
H	4.108002	-1.143606	-2.445774
H	3.610277	0.502730	-2.842228
H	-2.012313	-3.067284	0.823739
H	-2.489167	-1.417616	0.382486
H	5.516647	1.385190	-1.465713
H	6.031846	-0.262245	-1.140676
H	5.857079	1.022763	-3.924209
H	6.352051	-0.640113	-3.617814
H	7.336052	0.694154	-3.031567

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	1.794804
O2	C18	1.409984
O2	C11	1.404324
O3	C14	1.219977
N4	C14	1.351581
N4	C8	1.457898
N4	C5	1.427596
C5	C7	1.404153
C5	C6	1.400132
C6	C9	1.508282
C6	C12	1.393385
C7	C10	1.508567
C7	C13	1.390773
C8	C11	1.520297
C8	H23	1.090270
C8	H22	1.090550
C9	H25	1.093682
C9	C16	1.526663
C9	H24	1.089111
C10	H27	1.095245
C10	H26	1.089417
C10	C17	1.522778
C11	H28	1.098791
C11	H29	1.098711
C12	C15	1.382463
C12	H30	1.083600
C13	C15	1.386087
C13	H31	1.082327
C14	C19	1.517822
C15	H32	1.082784
C16	H34	1.091026
C16	H35	1.090835
C16	H33	1.090663
C17	H38	1.090062
C17	H36	1.090665
C17	H37	1.090820
C18	H40	1.100339
C18	C20	1.514918
C18	H39	1.100021
C19	H41	1.087827
C19	H42	1.085635
C20	C21	1.520905
C20	H43	1.093475
C20	H44	1.093374
C21	H45	1.091658
C21	H47	1.090310
C21	H46	1.091626

Solvation input


CPCM Dielectric	-0.02748763Eh
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	-1328.99795574	Eh
Nuclear Repulsion	1915.56346936	Eh
Electronic Energy	-3244.56142510	Eh
One Electron Energy	-5622.15509945	Eh
Two Electron Energy	2377.59367435	Eh
Potential Energy	-2653.23092777	Eh
Kinetic Energy	1324.23297203	Eh
Virial Ratio	2.00359830
Dispersion correction	-0.025026564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.38469	-20.12822	-0.74353
y	10.32844	-8.88181	1.44663
z	-20.82251	18.85172	-1.97079
μ [Debye]			6.49507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99795574	Eh
Final Single Point Energy	-1329.0229823
CPCM Dielectric	-0.02748763	Eh
Nuclear Repulsion	1915.56346936	Eh
Dispersion correction	-0.025026564	Eh

Report data

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