butachlor_CONF11_octanol

Title:	butachlor_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368773
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
butachlor_CONF11_octanol
Cl	-1.978589	2.738743	0.551717
O	2.066441	-0.254243	-0.234266
O	0.626643	1.528466	2.353659
N	-0.051888	-0.047684	0.874398
C	-1.119220	-0.687852	0.170306
C	-1.847384	-1.690933	0.828657
C	-1.407853	-0.326698	-1.150682
C	-1.550936	-2.134621	2.237799
C	-0.632654	0.703265	-1.928484
C	1.264554	-0.672360	0.821777
C	-2.890370	-2.309373	0.148352
C	-2.463773	-0.972312	-1.792194
C	3.633825	1.242798	-1.242117
C	2.674730	1.018334	-0.092389
C	-3.201464	-1.951807	-1.153063
C	-0.263932	1.002061	1.710917
C	4.776551	0.237998	-1.320536
C	-0.846007	-3.488175	2.287799
C	0.184111	0.081436	-3.058169
C	-1.683413	1.526525	1.836843
C	5.770147	0.579267	-2.420850
H	-2.494427	-2.208863	2.783883
H	-0.950375	-1.398741	2.772580
H	0.019735	1.279320	-1.276027
H	-1.338002	1.419091	-2.356895
H	1.108577	-1.740599	0.679128
H	1.759408	-0.523885	1.785850
H	-3.470706	-3.074468	0.651030
H	-2.710348	-0.694420	-2.810358
H	4.042797	2.250870	-1.121718
H	3.079290	1.253408	-2.186415
H	3.212471	1.073716	0.863435
H	1.922105	1.814843	-0.089524
H	-4.023502	-2.433933	-1.666822
H	5.295918	0.205953	-0.357436
H	4.381403	-0.766780	-1.488497
H	-1.444213	-4.266731	1.812393
H	-0.670565	-3.790997	3.320954
H	0.120355	-3.458855	1.783155
H	0.740636	0.850803	-3.595592
H	-0.454645	-0.425076	-3.783394
H	0.900811	-0.648022	-2.682431
H	-2.453846	0.764924	1.757524
H	-1.780032	2.033465	2.793634
H	6.221882	1.560290	-2.259700
H	5.289004	0.598112	-3.400992
H	6.580114	-0.150187	-2.468487

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	C20	1.791131
O2	C10	1.390349
O2	C14	1.417602
O3	C16	1.217926
N4	C10	1.458084
N4	C5	1.429950
N4	C16	1.358930
C5	C7	1.399554
C5	C6	1.403503
C6	C11	1.390361
C6	C8	1.506792
C7	C12	1.394031
C7	C9	1.505567
C8	H23	1.090038
C8	H22	1.092655
C8	C18	1.526936
C9	H25	1.092455
C9	H24	1.087727
C9	C19	1.526422
C10	H27	1.093783
C10	H26	1.088950
C11	C15	1.385032
C11	H28	1.083903
C12	H29	1.083827
C12	C15	1.382782
C13	C14	1.513975
C13	H30	1.094515
C13	H31	1.095135
C13	C17	1.523678
C14	H32	1.098104
C14	H33	1.095846
C15	H34	1.082654
C16	C20	1.518501
C17	C21	1.521311
C17	H35	1.094683
C17	H36	1.092672
C18	H37	1.090876
C18	H38	1.090821
C18	H39	1.090587
C19	H42	1.089471
C19	H40	1.091086
C19	H41	1.091107
C20	H44	1.087094
C20	H43	1.086230
C21	H45	1.091989
C21	H46	1.092031
C21	H47	1.091063

Solvation input


CPCM Dielectric	-0.02352112Eh
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	-1329.00106465	Eh
Nuclear Repulsion	1969.70091997	Eh
Electronic Energy	-3298.70198462	Eh
One Electron Energy	-5730.85852963	Eh
Two Electron Energy	2432.15654501	Eh
Potential Energy	-2653.25401029	Eh
Kinetic Energy	1324.25294564	Eh
Virial Ratio	2.00358551
Dispersion correction	-0.027327454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.16081	-25.05394	-0.89313
y	-14.37911	12.98492	-1.39419
z	-11.01190	11.00434	-0.00756
μ [Debye]			4.20857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00106465	Eh
Final Single Point Energy	-1329.02839211
CPCM Dielectric	-0.02352112	Eh
Nuclear Repulsion	1969.70091997	Eh
Dispersion correction	-0.027327454	Eh

Report data

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