butachlor_CONF1470_octanol

Title:	butachlor_CONF1470_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368758
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_CONF1470_octanol
Cl	-2.090435	2.957548	2.401675
O	1.883866	-0.544188	0.195956
O	0.416688	2.205634	1.191408
N	-0.228010	0.388170	0.008644
C	-1.233398	-0.579611	-0.299159
C	-1.446313	-1.668725	0.555673
C	-1.986352	-0.412201	-1.469953
C	-0.667659	-1.898622	1.824644
C	-1.787386	0.743876	-2.414659
C	1.062388	0.254870	-0.612817
C	-2.432680	-2.590977	0.212774
C	-2.957687	-1.359891	-1.774358
C	4.179576	0.177789	-0.320646
C	3.114278	-0.904029	-0.403310
C	-3.181401	-2.443148	-0.941372
C	-0.445316	1.412131	0.879646
C	5.501001	-0.300153	-0.911534
C	0.222753	-3.136113	1.749086
C	-1.159828	0.316675	-3.739369
C	-1.862958	1.493426	1.423769
C	6.615011	0.725712	-0.773892
H	-1.375029	-2.020666	2.649239
H	-0.055482	-1.034659	2.077098
H	-1.176669	1.523532	-1.959197
H	-2.760248	1.199511	-2.615769
H	1.487257	1.249497	-0.773922
H	0.922358	-0.211836	-1.594206
H	-2.617359	-3.434101	0.868062
H	-3.553666	-1.238315	-2.671385
H	4.324105	0.457259	0.727740
H	3.853732	1.081119	-0.846000
H	2.956736	-1.201943	-1.449837
H	3.459294	-1.793977	0.129384
H	-3.947214	-3.167674	-1.187850
H	5.802667	-1.231016	-0.421095
H	5.360311	-0.546075	-1.968566
H	-0.361167	-4.044560	1.596644
H	0.784999	-3.259127	2.675824
H	0.939450	-3.062074	0.931326
H	-1.041103	1.174963	-4.401954
H	-1.779377	-0.416381	-4.257727
H	-0.174738	-0.128031	-3.592244
H	-2.594759	1.509169	0.617016
H	-2.083095	0.633484	2.055822
H	6.361182	1.661326	-1.276198
H	7.546856	0.362448	-1.210108
H	6.812706	0.958959	0.274237

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	1.775303
O2	C14	1.415104
O2	C10	1.402652
O3	C16	1.212392
N4	C10	1.438440
N4	C16	1.361750
N4	C5	1.429037
C5	C6	1.400800
C5	C7	1.402043
C6	C11	1.393215
C6	C8	1.506467
C7	C9	1.506178
C7	C12	1.390781
C8	H22	1.093263
C8	H23	1.088543
C8	C18	1.526410
C9	H24	1.090085
C9	H25	1.092936
C9	C19	1.526822
C10	H27	1.095695
C10	H26	1.093504
C11	H28	1.083682
C11	C15	1.383651
C12	C15	1.384687
C12	H29	1.083803
C13	H30	1.094580
C13	H31	1.094612
C13	C14	1.520534
C13	C17	1.524382
C14	H33	1.093072
C14	H32	1.099450
C15	H34	1.082663
C16	C20	1.520654
C17	H36	1.094344
C17	H35	1.094550
C17	C21	1.520645
C18	H38	1.090915
C18	H39	1.089893
C18	H37	1.090632
C19	H41	1.090829
C19	H40	1.090767
C19	H42	1.090785
C20	H44	1.089702
C20	H43	1.089326
C21	H47	1.091816
C21	H45	1.091840
C21	H46	1.091137

Solvation input


CPCM Dielectric	-0.02964238Eh
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	-1329.00109493	Eh
Nuclear Repulsion	1910.97251738	Eh
Electronic Energy	-3239.97361231	Eh
One Electron Energy	-5613.18360108	Eh
Two Electron Energy	2373.20998876	Eh
Potential Energy	-2653.25133217	Eh
Kinetic Energy	1324.25023724	Eh
Virial Ratio	2.00358758
Dispersion correction	-0.024370944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.86792	-28.40944	-0.54152
y	-17.96892	15.93865	-2.03028
z	-18.41243	16.45107	-1.96136
μ [Debye]			7.30615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00109493	Eh
Final Single Point Energy	-1329.02546587
CPCM Dielectric	-0.02964238	Eh
Nuclear Repulsion	1910.97251738	Eh
Dispersion correction	-0.024370944	Eh

Report data

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