butachlor_CONF103_water

Title:	butachlor_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368691
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_CONF103_water
Cl	-0.714165	1.623645	2.450759
O	1.952747	-0.613972	-1.199841
O	0.675907	2.532752	-0.369502
N	-0.146334	0.456542	-0.767382
C	-1.208567	-0.487350	-0.602503
C	-1.149793	-1.448566	0.411543
C	-2.292598	-0.423259	-1.490726
C	0.025035	-1.621796	1.336812
C	-2.382982	0.592809	-2.599863
C	0.898758	0.131396	-1.730122
C	-2.232674	-2.314888	0.555376
C	-3.345713	-1.313214	-1.315282
C	3.997533	-0.791017	0.021661
C	2.863531	0.121716	-0.395629
C	-3.324000	-2.246761	-0.291422
C	-0.173775	1.677055	-0.176368
C	5.112362	-0.040921	0.744996
C	0.766935	-2.930005	1.075295
C	-3.359403	1.723278	-2.285880
C	-1.306027	1.964657	0.793127
C	4.668677	0.661825	2.021372
H	-0.334415	-1.616772	2.367996
H	0.715636	-0.785160	1.258951
H	-2.713928	0.083474	-3.507495
H	-1.406574	1.017965	-2.831541
H	1.257246	1.056511	-2.188505
H	0.448597	-0.484611	-2.507363
H	-2.213394	-3.053728	1.347937
H	-4.193989	-1.267883	-1.988062
H	4.412842	-1.276845	-0.865511
H	3.608913	-1.585640	0.666704
H	2.358711	0.517919	0.491115
H	3.253478	0.977857	-0.962362
H	-4.156455	-2.925507	-0.158233
H	5.906155	-0.751724	0.985156
H	5.557684	0.689504	0.063139
H	0.126303	-3.794247	1.253949
H	1.631173	-3.020357	1.734520
H	1.123474	-2.989691	0.047488
H	-4.366080	1.341765	-2.111693
H	-3.409776	2.425616	-3.118323
H	-3.058821	2.284326	-1.400294
H	-1.551625	3.022487	0.742962
H	-2.205846	1.378594	0.640369
H	4.182700	-0.033708	2.708755
H	3.966899	1.473268	1.823402
H	5.521841	1.096695	2.543498

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	1.792856
O2	C14	1.420395
O2	C10	1.395587
O3	C16	1.221261
N4	C16	1.356356
N4	C5	1.430544
N4	C10	1.457671
C5	C7	1.402915
C5	C6	1.398456
C6	C8	1.505441
C6	C11	1.394214
C7	C12	1.389911
C7	C9	1.506900
C8	C18	1.526505
C8	H23	1.087636
C8	H22	1.092049
C9	C19	1.526415
C9	H25	1.089865
C9	H24	1.092128
C10	H26	1.092916
C10	H27	1.089134
C11	C15	1.383004
C11	H28	1.083702
C12	C15	1.385738
C12	H29	1.083633
C13	C17	1.526008
C13	H31	1.094775
C13	H30	1.093428
C13	C14	1.514323
C14	H33	1.098282
C14	H32	1.094594
C15	H34	1.082320
C16	C20	1.518101
C17	H36	1.093966
C17	C21	1.523103
C17	H35	1.092257
C18	H38	1.090710
C18	H37	1.090523
C18	H39	1.089527
C19	H42	1.090590
C19	H41	1.090311
C19	H40	1.090547
C20	H43	1.087124
C20	H44	1.084656
C21	H45	1.091987
C21	H47	1.090695
C21	H46	1.090928

Solvation input


CPCM Dielectric	-0.03004724Eh
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	-1328.98828191	Eh
Nuclear Repulsion	1987.43447923	Eh
Electronic Energy	-3316.42276114	Eh
One Electron Energy	-5766.29647360	Eh
Two Electron Energy	2449.87371246	Eh
Potential Energy	-2653.24207018	Eh
Kinetic Energy	1324.25378827	Eh
Virial Ratio	2.00357522
Dispersion correction	-0.028008217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.56899	-15.97967	-1.41068
y	-8.52947	7.66607	-0.86340
z	-6.16138	5.41109	-0.75028
μ [Debye]			4.61630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98828191	Eh
Final Single Point Energy	-1329.01629012
CPCM Dielectric	-0.03004724	Eh
Nuclear Repulsion	1987.43447923	Eh
Dispersion correction	-0.028008217	Eh

Report data

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