butachlor_CONF305_water

Title:	butachlor_CONF305_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368659
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_CONF305_water
Cl	-1.310762	1.728214	2.866509
O	2.051186	0.012329	-0.851651
O	0.195740	2.711349	0.401526
N	-0.218752	0.687217	-0.529237
C	-1.079078	-0.444853	-0.699619
C	-0.961596	-1.551686	0.154907
C	-1.997292	-0.420365	-1.753247
C	0.042581	-1.573864	1.281790
C	-2.169399	0.765732	-2.665247
C	0.974517	0.735359	-1.365906
C	-1.805285	-2.634943	-0.069056
C	-2.816823	-1.530195	-1.942874
C	3.949621	-0.187196	0.594748
C	2.721895	0.623070	0.241263
C	-2.724543	-2.627183	-1.107415
C	-0.507600	1.718848	0.300843
C	4.994865	-0.268790	-0.510898
C	-0.210197	-2.612216	2.363241
C	-3.319173	1.671542	-2.233907
C	-1.769781	1.616795	1.140200
C	6.268875	-0.957945	-0.046690
H	0.086078	-0.591448	1.754490
H	1.038178	-1.736316	0.862016
H	-2.370089	0.397750	-3.673387
H	-1.255739	1.356427	-2.734175
H	1.238353	1.780843	-1.541777
H	0.729714	0.276177	-2.322479
H	-1.750647	-3.503070	0.573468
H	-3.533576	-1.525120	-2.755511
H	3.651247	-1.194220	0.904875
H	4.393319	0.281660	1.478207
H	2.064489	0.684077	1.115488
H	3.011877	1.647844	-0.025081
H	-3.368066	-3.483373	-1.262791
H	4.589292	-0.801609	-1.374048
H	5.231775	0.741791	-0.857377
H	-1.200390	-2.502980	2.807523
H	0.523160	-2.494667	3.160850
H	-0.118931	-3.633028	1.992069
H	-4.260179	1.122443	-2.184838
H	-3.447345	2.489653	-2.943270
H	-3.140799	2.112392	-1.253063
H	-2.409749	2.468514	0.915231
H	-2.341090	0.704437	1.009243
H	6.069698	-1.976353	0.292172
H	6.729083	-0.420408	0.784534
H	7.006102	-1.017142	-0.848127

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	1.789764
O2	C10	1.395151
O2	C14	1.420323
O3	C16	1.220607
N4	C16	1.355260
N4	C5	1.432052
N4	C10	1.458158
C5	C6	1.403245
C5	C7	1.397801
C6	C11	1.391192
C6	C8	1.509546
C7	C12	1.392592
C7	C9	1.506051
C8	C18	1.520397
C8	H23	1.092618
C8	H22	1.091090
C9	C19	1.525951
C9	H25	1.090159
C9	H24	1.091803
C10	H26	1.092509
C10	H27	1.088948
C11	C15	1.386825
C11	H28	1.081419
C12	C15	1.381988
C12	H29	1.083577
C13	C17	1.523695
C13	C14	1.512876
C13	H31	1.094163
C13	H30	1.095127
C14	H33	1.097812
C14	H32	1.095524
C15	H34	1.082278
C16	C20	1.519222
C17	H36	1.094280
C17	C21	1.521028
C17	H35	1.092435
C18	H39	1.090025
C18	H38	1.089867
C18	H37	1.090780
C19	H42	1.090055
C19	H41	1.090380
C19	H40	1.090601
C20	H43	1.088850
C20	H44	1.084408
C21	H46	1.091637
C21	H47	1.090555
C21	H45	1.091629

Solvation input


CPCM Dielectric	-0.03109323Eh
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	-1328.98904775	Eh
Nuclear Repulsion	1953.92622260	Eh
Electronic Energy	-3282.91527035	Eh
One Electron Energy	-5699.03975894	Eh
Two Electron Energy	2416.12448860	Eh
Potential Energy	-2653.24081950	Eh
Kinetic Energy	1324.25177175	Eh
Virial Ratio	2.00357732
Dispersion correction	-0.026359720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.98382	-19.11711	-1.13329
y	-11.53578	10.31576	-1.22002
z	-9.97072	8.81028	-1.16045
μ [Debye]			5.15893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98904775	Eh
Final Single Point Energy	-1329.01540747
CPCM Dielectric	-0.03109323	Eh
Nuclear Repulsion	1953.9262226	Eh
Dispersion correction	-0.026359720	Eh

Report data

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