butachlor_CONF40_gas

Title:	butachlor_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/264379
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
butachlor_CONF40_gas
Cl	-1.141598	2.753046	0.426511
O	2.046006	-1.005605	-0.370257
O	1.131173	0.993364	2.315409
N	0.074183	-0.346856	0.820731
C	-1.140934	-0.729518	0.175745
C	-2.067389	-1.499025	0.896828
C	-1.386528	-0.358968	-1.150262
C	-1.830636	-1.961159	2.312211
C	-0.423753	0.434225	-1.991137
C	1.216703	-1.244323	0.714908
C	-3.254612	-1.868138	0.277310
C	-2.588174	-0.756690	-1.731821
C	3.785727	0.190399	-1.469599
C	2.870993	0.137579	-0.263186
C	-3.517757	-1.499322	-1.030247
C	0.142898	0.722309	1.671712
C	4.760285	1.364345	-1.419270
C	-1.433257	-3.435066	2.383881
C	0.200608	-0.399641	-3.107092
C	-1.097581	1.595628	1.785409
C	4.094137	2.734660	-1.465198
H	-2.748817	-1.815623	2.886862
H	-1.068063	-1.362530	2.810468
H	0.360368	0.869940	-1.377499
H	-0.965043	1.277798	-2.426249
H	0.825282	-2.251843	0.577842
H	1.768666	-1.201834	1.659215
H	-3.982890	-2.448203	0.832066
H	-2.796878	-0.463863	-2.753860
H	3.181284	0.252742	-2.379935
H	4.346017	-0.746101	-1.531521
H	3.462411	0.096974	0.661931
H	2.265580	1.049163	-0.209022
H	-4.449990	-1.786465	-1.498682
H	5.377700	1.288356	-0.519063
H	5.450949	1.276317	-2.261131
H	-0.501523	-3.625308	1.851450
H	-2.197298	-4.072927	1.939661
H	-1.294052	-3.749662	3.418236
H	-0.556257	-0.810236	-3.776327
H	0.777141	-1.227154	-2.698933
H	0.873490	0.212431	-3.708992
H	-2.032661	1.041182	1.774504
H	-1.020660	2.170104	2.704634
H	3.446864	2.829308	-2.339149
H	4.837927	3.529472	-1.521546
H	3.484186	2.929007	-0.582804

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	1.785541
O2	C14	1.413838
O2	C10	1.386475
O3	C16	1.210167
N4	C10	1.456708
N4	C5	1.427917
N4	C16	1.368212
C5	C6	1.403717
C5	C7	1.398541
C6	C8	1.507624
C6	C11	1.389081
C7	C9	1.504381
C7	C12	1.392963
C8	C18	1.528217
C8	H22	1.092914
C8	H23	1.090016
C9	C19	1.526602
C9	H25	1.092672
C9	H24	1.086851
C10	H27	1.094616
C10	H26	1.089538
C11	C15	1.383827
C11	H28	1.083798
C12	C15	1.381243
C12	H29	1.083452
C13	C17	1.526580
C13	C14	1.514913
C13	H30	1.094509
C13	H31	1.093065
C14	H32	1.098756
C14	H33	1.095648
C15	H34	1.082100
C16	C20	1.521316
C17	C21	1.524344
C17	H35	1.094234
C17	H36	1.092472
C18	H39	1.090064
C18	H38	1.089934
C18	H37	1.089864
C19	H42	1.090727
C19	H40	1.090554
C19	H41	1.088008
C20	H43	1.087154
C20	H44	1.086699
C21	H45	1.091655
C21	H47	1.090151
C21	H46	1.090011

Total SCF energy

	Value	Units
Total Energy	-1328.97663978	Eh
Nuclear Repulsion	1991.42755161	Eh
Electronic Energy	-3320.40419139	Eh
One Electron Energy	-5773.96718389	Eh
Two Electron Energy	2453.56299250	Eh
Potential Energy	-2653.28527529	Eh
Kinetic Energy	1324.30863551	Eh
Virial Ratio	2.00352486
Dispersion correction	-0.027996056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.76567	-17.52829	-0.76262
y	-10.52384	9.76652	-0.75732
z	-9.09399	9.03358	-0.06041
μ [Debye]			2.73615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97663978	Eh
Nuclear Repulsion	1991.42755161	Eh
Dispersion correction	-0.027996056	Eh

Report data

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