butachlor_CONF69_water

Title:	butachlor_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368617
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_CONF69_water
Cl	-0.947899	1.705121	2.612076
O	1.888409	-0.271870	-1.209667
O	0.405417	2.690109	-0.100685
N	-0.279483	0.621865	-0.724791
C	-1.236133	-0.438395	-0.635152
C	-1.105716	-1.427545	0.344650
C	-2.284438	-0.463107	-1.566680
C	0.030127	-1.492472	1.330861
C	-2.469357	0.599379	-2.618491
C	0.802230	0.461908	-1.688594
C	-2.077547	-2.426205	0.401359
C	-3.219357	-1.488347	-1.484587
C	3.933455	-0.478023	0.004135
C	2.761579	0.421040	-0.329533
C	-3.124639	-2.460272	-0.500990
C	-0.392968	1.769843	-0.013624
C	4.908132	0.194110	0.962534
C	0.930326	-2.700301	1.084038
C	-3.447425	1.688488	-2.185908
C	-1.566222	1.897844	0.941736
C	6.080758	-0.705117	1.322430
H	-0.385295	-1.559658	2.338751
H	0.625680	-0.582355	1.313510
H	-2.853078	0.122197	-3.522454
H	-1.521000	1.059418	-2.897043
H	1.107292	1.449529	-2.042614
H	0.408354	-0.099063	-2.534869
H	-2.002625	-3.190504	1.165852
H	-4.034771	-1.518306	-2.197649
H	4.456827	-0.757902	-0.915155
H	3.563934	-1.404060	0.455416
H	2.245050	0.703044	0.595112
H	3.114061	1.346256	-0.803358
H	-3.865969	-3.246725	-0.442291
H	5.280670	1.120540	0.515997
H	4.379079	0.485770	1.874460
H	1.751751	-2.718603	1.801386
H	1.359352	-2.680035	0.082862
H	0.380888	-3.636522	1.189934
H	-4.416772	1.265686	-1.918364
H	-3.606281	2.400985	-2.995959
H	-3.080282	2.248891	-1.325640
H	-1.975620	2.902418	0.857783
H	-2.362420	1.174839	0.798863
H	5.741947	-1.623301	1.805721
H	6.769033	-0.208469	2.007305
H	6.648302	-0.990906	0.434932

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	1.791508
O2	C14	1.420277
O2	C10	1.395559
O3	C16	1.221429
N4	C16	1.355172
N4	C5	1.430862
N4	C10	1.457603
C5	C7	1.402604
C5	C6	1.398370
C6	C8	1.505645
C6	C11	1.394630
C7	C9	1.506445
C7	C12	1.389939
C8	C18	1.526477
C8	H23	1.087795
C8	H22	1.092214
C9	C19	1.526402
C9	H25	1.090233
C9	H24	1.091830
C10	H26	1.092606
C10	H27	1.089040
C11	C15	1.382677
C11	H28	1.083612
C12	C15	1.386028
C12	H29	1.083630
C13	H30	1.094232
C13	H31	1.094415
C13	C17	1.523249
C13	C14	1.514246
C14	H33	1.097624
C14	H32	1.096037
C15	H34	1.082370
C16	C20	1.518427
C17	H35	1.093825
C17	H36	1.093879
C17	C21	1.520916
C18	H37	1.090716
C18	H39	1.090691
C18	H38	1.089416
C19	H42	1.090370
C19	H41	1.090445
C19	H40	1.090860
C20	H43	1.088037
C20	H44	1.084933
C21	H45	1.091524
C21	H47	1.091528
C21	H46	1.090612

Solvation input


CPCM Dielectric	-0.03076085Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1328.98988757	Eh
Nuclear Repulsion	1968.47784660	Eh
Electronic Energy	-3297.46773417	Eh
One Electron Energy	-5728.30509533	Eh
Two Electron Energy	2430.83736115	Eh
Potential Energy	-2653.24029605	Eh
Kinetic Energy	1324.25040847	Eh
Virial Ratio	2.00357899
Dispersion correction	-0.027399923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.98815	-19.35394	-1.36579
y	-10.82136	9.80653	-1.01483
z	-7.72583	6.86688	-0.85895
μ [Debye]			4.84482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98988757	Eh
Final Single Point Energy	-1329.0172875
CPCM Dielectric	-0.03076085	Eh
Nuclear Repulsion	1968.4778466	Eh
Dispersion correction	-0.027399923	Eh

Report data

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