butachlor_CONF101_water

Title:	butachlor_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368693
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_CONF101_water
Cl	-0.714828	1.671256	2.464041
O	1.935564	-0.567086	-1.239774
O	0.653735	2.560109	-0.345636
N	-0.164339	0.490732	-0.782119
C	-1.207153	-0.475135	-0.616651
C	-1.128644	-1.434425	0.398101
C	-2.290422	-0.437075	-1.506973
C	0.040575	-1.573614	1.336426
C	-2.410710	0.584142	-2.608316
C	0.879853	0.188108	-1.753003
C	-2.187990	-2.330520	0.535435
C	-3.318804	-1.356935	-1.338789
C	3.971640	-0.787527	-0.013322
C	2.851043	0.146726	-0.421446
C	-3.275562	-2.292826	-0.317871
C	-0.194088	1.698961	-0.167816
C	5.070868	-0.076087	0.770793
C	0.822057	-2.861467	1.090698
C	-3.374771	1.714412	-2.257843
C	-1.327293	1.968676	0.805667
C	4.611677	0.507213	2.100148
H	-0.332866	-1.576850	2.362697
H	0.709206	-0.718632	1.266392
H	-2.772930	0.079478	-3.506450
H	-1.440912	1.007679	-2.869188
H	1.234103	1.123327	-2.193619
H	0.430532	-0.414104	-2.541328
H	-2.152607	-3.069264	1.327462
H	-4.165030	-1.333110	-2.015196
H	4.406601	-1.238133	-0.909661
H	3.564851	-1.606231	0.588746
H	2.347615	0.538033	0.468158
H	3.255586	1.005034	-0.974450
H	-4.088780	-2.995652	-0.191138
H	5.878766	-0.787899	0.954182
H	5.501846	0.716607	0.152140
H	0.201471	-3.742600	1.257485
H	1.674921	-2.927479	1.767369
H	1.200456	-2.911467	0.070315
H	-3.462271	2.412827	-3.090492
H	-3.038594	2.280509	-1.388663
H	-4.371947	1.330745	-2.039192
H	-1.604113	3.018054	0.740261
H	-2.210696	1.354430	0.668981
H	3.889064	1.314046	1.970652
H	5.454277	0.917395	2.658061
H	4.144641	-0.255687	2.726305

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	1.792701
O2	C14	1.420313
O2	C10	1.395796
O3	C16	1.221474
N4	C16	1.355755
N4	C5	1.430993
N4	C10	1.457578
C5	C7	1.402709
C5	C6	1.398615
C6	C8	1.505623
C6	C11	1.394296
C7	C12	1.389963
C7	C9	1.506755
C8	C18	1.526323
C8	H23	1.087643
C8	H22	1.092108
C9	C19	1.526354
C9	H25	1.089929
C9	H24	1.092032
C10	H26	1.092827
C10	H27	1.089039
C11	C15	1.382883
C11	H28	1.083652
C12	C15	1.385653
C12	H29	1.083602
C13	H31	1.094641
C13	H30	1.093463
C13	C14	1.514969
C13	C17	1.526200
C14	H33	1.098254
C14	H32	1.094512
C15	H34	1.082289
C16	C20	1.518081
C17	H36	1.094001
C17	C21	1.522590
C17	H35	1.092249
C18	H38	1.090696
C18	H37	1.090569
C18	H39	1.089434
C19	H41	1.090392
C19	H40	1.090295
C19	H42	1.090582
C20	H43	1.087245
C20	H44	1.084611
C21	H47	1.091884
C21	H46	1.090638
C21	H45	1.090834

Solvation input


CPCM Dielectric	-0.03024836Eh
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	-1328.98853592	Eh
Nuclear Repulsion	1988.13714135	Eh
Electronic Energy	-3317.12567727	Eh
One Electron Energy	-5767.68446818	Eh
Two Electron Energy	2450.55879091	Eh
Potential Energy	-2653.24098846	Eh
Kinetic Energy	1324.25245255	Eh
Virial Ratio	2.00357642
Dispersion correction	-0.028099704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.47922	-15.89547	-1.41625
y	-8.99981	8.09741	-0.90240
z	-5.95424	5.19969	-0.75455
μ [Debye]			4.67955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98853592	Eh
Final Single Point Energy	-1329.01663562
CPCM Dielectric	-0.03024836	Eh
Nuclear Repulsion	1988.13714135	Eh
Dispersion correction	-0.028099704	Eh

Report data

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