butachlor_CONF45_octanol

Title:	butachlor_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/263998
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
butachlor_CONF45_octanol
Cl	-1.763778	2.731602	1.006232
O	1.814338	-0.191678	-1.216782
O	1.009113	1.299143	1.868400
N	0.090089	-0.204602	0.442220
C	-1.074899	-0.873192	-0.048856
C	-1.499280	-2.034748	0.613726
C	-1.753036	-0.381429	-1.169422
C	-0.796874	-2.593586	1.824795
C	-1.308194	0.822993	-1.957313
C	1.384905	-0.710728	0.001811
C	-2.641300	-2.679943	0.153527
C	-2.897690	-1.057259	-1.590438
C	3.706898	1.231060	-0.517215
C	2.354239	1.122753	-1.200052
C	-3.343220	-2.191503	-0.936530
C	0.024294	0.764163	1.390749
C	4.785150	0.343661	-1.126542
C	-1.524949	-2.278887	3.128123
C	-0.821479	0.452023	-3.355812
C	-1.352433	1.206984	1.855085
C	6.129908	0.510208	-0.435826
H	0.229083	-2.233131	1.895703
H	-0.728411	-3.678194	1.712503
H	-0.527589	1.369749	-1.432884
H	-2.150350	1.513120	-2.047093
H	1.280795	-1.784447	-0.152981
H	2.107557	-0.553486	0.804870
H	-2.983350	-3.576136	0.658043
H	-3.447491	-0.681110	-2.445195
H	3.617002	1.029524	0.554454
H	4.011392	2.280216	-0.591960
H	1.649621	1.833871	-0.754713
H	2.452564	1.401348	-2.252327
H	-4.236211	-2.699081	-1.278354
H	4.482234	-0.705345	-1.074218
H	4.887685	0.577889	-2.190727
H	-1.004554	-2.729574	3.974354
H	-2.544120	-2.667451	3.120651
H	-1.580676	-1.205723	3.312266
H	-0.471199	1.338611	-3.886344
H	-1.616870	0.006066	-3.954678
H	0.002305	-0.260366	-3.317881
H	-2.155747	0.502339	1.668350
H	-1.307159	1.428007	2.918890
H	6.478511	1.543949	-0.483609
H	6.896172	-0.115590	-0.896087
H	6.071970	0.232861	0.618604

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	1.792824
O2	C14	1.421092
O2	C10	1.392406
O3	C16	1.218287
N4	C10	1.458311
N4	C5	1.430163
N4	C16	1.357403
C5	C6	1.402971
C5	C7	1.399060
C6	C8	1.507436
C6	C11	1.390061
C7	C9	1.506416
C7	C12	1.394358
C8	C18	1.525711
C8	H23	1.092553
C8	H22	1.089745
C9	C19	1.526535
C9	H25	1.092503
C9	H24	1.087801
C10	H27	1.091721
C10	H26	1.089804
C11	C15	1.385456
C11	H28	1.083834
C12	C15	1.382969
C12	H29	1.083688
C13	C17	1.523609
C13	C14	1.519106
C13	H31	1.095003
C13	H30	1.094154
C14	H32	1.095674
C14	H33	1.092962
C15	H34	1.082549
C16	C20	1.518906
C17	C21	1.520921
C17	H36	1.094471
C17	H35	1.093119
C18	H37	1.090888
C18	H38	1.090755
C18	H39	1.090273
C19	H40	1.090962
C19	H41	1.090947
C19	H42	1.089751
C20	H44	1.087466
C20	H43	1.084762
C21	H45	1.091983
C21	H47	1.091834
C21	H46	1.091157

Solvation input


CPCM Dielectric	-0.02427142Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1328.99994221	Eh
Nuclear Repulsion	1972.43814068	Eh
Electronic Energy	-3301.43808290	Eh
One Electron Energy	-5736.25611500	Eh
Two Electron Energy	2434.81803211	Eh
Potential Energy	-2653.24651048	Eh
Kinetic Energy	1324.24656827	Eh
Virial Ratio	2.00358949
Dispersion correction	-0.027563113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.92394	-21.79071	-0.86677
y	-11.26107	9.74556	-1.51551
z	-6.98020	6.95678	-0.02342
μ [Debye]			4.43805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99994221	Eh
CPCM Dielectric	-0.02427142	Eh
Nuclear Repulsion	1972.43814068	Eh
Dispersion correction	-0.027563113	Eh

Report data

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