butachlor_CONF1481_water

Title:	butachlor_CONF1481_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368674
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_CONF1481_water
Cl	-2.335288	2.870171	2.472627
O	1.928575	-0.439663	0.406378
O	0.288814	2.264466	1.440345
N	-0.190768	0.473748	0.143817
C	-1.124642	-0.527029	-0.266945
C	-1.360948	-1.641333	0.547924
C	-1.778052	-0.367310	-1.496596
C	-0.698191	-1.854790	1.884124
C	-1.554289	0.818450	-2.398133
C	1.144178	0.407675	-0.392591
C	-2.269338	-2.598922	0.102603
C	-2.672081	-1.351387	-1.903709
C	4.178270	0.086684	-0.448683
C	3.078017	-0.941316	-0.254262
C	-2.917730	-2.460824	-1.112035
C	-0.516713	1.453841	1.023910
C	5.381745	-0.523103	-1.155968
C	0.208829	-3.082438	1.904440
C	-0.811849	0.446745	-3.679902
C	-1.979200	1.472877	1.437404
C	6.532797	0.459168	-1.298625
H	-1.478559	-1.979260	2.639020
H	-0.124371	-0.981021	2.187615
H	-1.013573	1.610399	-1.879968
H	-2.527242	1.238311	-2.663801
H	1.557236	1.417158	-0.447352
H	1.081474	0.017185	-1.413349
H	-2.473097	-3.461882	0.725169
H	-3.190251	-1.237294	-2.848495
H	4.481236	0.482109	0.525583
H	3.810889	0.934854	-1.034638
H	2.792927	-1.370987	-1.224172
H	3.445110	-1.762170	0.364845
H	-3.623677	-3.213713	-1.437802
H	5.720051	-1.405945	-0.605360
H	5.077938	-0.879028	-2.144505
H	-0.349655	-3.997916	1.708108
H	0.681378	-3.189589	2.881259
H	0.998664	-3.008714	1.156776
H	-0.674694	1.325338	-4.310844
H	-1.364457	-0.293129	-4.259886
H	0.174320	0.032399	-3.467979
H	-2.628305	1.525254	0.564024
H	-2.239087	0.572524	1.992902
H	6.229398	1.348146	-1.854418
H	7.375955	0.012891	-1.826964
H	6.892998	0.788951	-0.322680

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	1.775082
O2	C14	1.417504
O2	C10	1.404141
O3	C16	1.216308
N4	C10	1.440201
N4	C16	1.356977
N4	C5	1.429126
C5	C7	1.401605
C5	C6	1.400545
C6	C11	1.393004
C6	C8	1.506732
C7	C9	1.506275
C7	C12	1.390481
C8	H22	1.092856
C8	H23	1.088507
C8	C18	1.526505
C9	H24	1.089978
C9	H25	1.092474
C9	C19	1.527191
C10	H26	1.092095
C10	H27	1.094697
C11	H28	1.083423
C11	C15	1.383773
C12	C15	1.384898
C12	H29	1.083576
C13	H30	1.094232
C13	H31	1.094397
C13	C14	1.518269
C13	C17	1.523300
C14	H33	1.091720
C14	H32	1.098462
C15	H34	1.082279
C16	C20	1.519937
C17	H36	1.093703
C17	H35	1.094089
C17	C21	1.519911
C18	H38	1.090394
C18	H39	1.090081
C18	H37	1.090207
C19	H41	1.090491
C19	H40	1.090333
C19	H42	1.090469
C20	H44	1.089383
C20	H43	1.089437
C21	H46	1.090514
C21	H45	1.091439
C21	H47	1.091316

Solvation input


CPCM Dielectric	-0.03715749Eh
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	-1328.98897539	Eh
Nuclear Repulsion	1914.38408681	Eh
Electronic Energy	-3243.37306220	Eh
One Electron Energy	-5619.94644041	Eh
Two Electron Energy	2376.57337822	Eh
Potential Energy	-2653.26191070	Eh
Kinetic Energy	1324.27293531	Eh
Virial Ratio	2.00356123
Dispersion correction	-0.024488129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.06675	-29.52498	-0.45823
y	-18.29969	16.13420	-2.16549
z	-20.11934	17.81609	-2.30325
μ [Debye]			8.11956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98897539	Eh
Final Single Point Energy	-1329.01346352
CPCM Dielectric	-0.03715749	Eh
Nuclear Repulsion	1914.38408681	Eh
Dispersion correction	-0.024488129	Eh

Report data

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