pretilachlor_CONF521_gas

Title:	pretilachlor_CONF521_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366539
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
pretilachlor_CONF521_gas
Cl	-2.149396	-2.422439	1.571702
O	2.673007	0.273323	-0.838396
O	1.122288	-2.477578	0.444398
N	-0.043745	-0.680748	-0.308700
C	-1.022613	0.330652	-0.082634
C	-2.280926	0.206123	-0.688116
C	-0.714756	1.439997	0.719448
C	0.635422	-0.687152	-1.595140
C	-2.671719	-0.970366	-1.543821
C	0.610188	1.601837	1.422938
C	1.652191	0.422406	-1.777053
C	-3.220650	1.208908	-0.481444
C	-1.691864	2.412667	0.907475
C	0.263762	-1.642197	0.611035
C	-2.933730	2.305403	0.310206
C	-2.898022	-0.592860	-3.006995
C	1.303061	2.928077	1.122343
C	3.776141	1.116494	-1.037014
C	-0.565556	-1.655546	1.887784
C	4.776799	0.883176	0.077391
C	5.287216	-0.550262	0.135954
H	1.125984	-1.651525	-1.713329
H	-0.107348	-0.595854	-2.390415
H	-3.592984	-1.395950	-1.139026
H	-1.931907	-1.766226	-1.474330
H	0.445102	1.526967	2.503032
H	1.289405	0.794760	1.159541
H	2.039528	0.350780	-2.805301
H	1.169237	1.408248	-1.692758
H	-4.201021	1.115418	-0.933505
H	-1.477052	3.265827	1.539178
H	-3.681824	3.070492	0.471745
H	-3.692024	0.146398	-3.114248
H	-3.181659	-1.467742	-3.591976
H	-2.000650	-0.167865	-3.458297
H	1.460034	3.055721	0.051418
H	2.277725	2.965892	1.609295
H	0.730173	3.786161	1.473532
H	4.245758	0.910561	-2.011804
H	3.468220	2.172651	-1.051139
H	-0.759375	-0.670487	2.304308
H	-0.045050	-2.266059	2.620570
H	5.610963	1.574038	-0.071161
H	4.318093	1.157421	1.031803
H	4.475672	-1.254476	0.312753
H	6.017857	-0.672781	0.935375
H	5.774501	-0.832528	-0.799239

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	C19	1.787899
O2	C11	1.394764
O2	C18	1.402602
O3	C14	1.209420
N4	C14	1.365598
N4	C5	1.425559
N4	C8	1.454729
C5	C7	1.403124
C5	C6	1.401951
C6	C12	1.389738
C6	C9	1.506345
C7	C13	1.391467
C7	C10	1.508830
C8	C11	1.515926
C8	H22	1.088409
C8	H23	1.092019
C9	C16	1.527940
C9	H25	1.088827
C9	H24	1.092570
C10	H26	1.095200
C10	C17	1.526218
C10	H27	1.087238
C11	H28	1.101115
C11	H29	1.101015
C12	H30	1.083617
C12	C15	1.382510
C13	H31	1.083086
C13	C15	1.382196
C14	C19	1.522509
C15	H32	1.082174
C16	H35	1.090674
C16	H33	1.090158
C16	H34	1.089987
C17	H36	1.089869
C17	H37	1.090194
C17	H38	1.089882
C18	C20	1.515801
C18	H39	1.101437
C18	H40	1.100219
C19	H42	1.086567
C19	H41	1.086922
C20	H44	1.093857
C20	H43	1.093246
C20	C21	1.522728
C21	H47	1.091653
C21	H45	1.088935
C21	H46	1.089918

Total SCF energy

	Value	Units
Total Energy	-1328.97272159	Eh
Nuclear Repulsion	1994.05305283	Eh
Electronic Energy	-3323.02577442	Eh
One Electron Energy	-5779.38843276	Eh
Two Electron Energy	2456.36265834	Eh
Potential Energy	-2653.26773728	Eh
Kinetic Energy	1324.29501569	Eh
Virial Ratio	2.00353222
Dispersion correction	-0.027997539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.93998	-21.11022	-0.17024
y	17.67595	-16.11686	1.55909
z	-11.60977	11.15953	-0.45024
μ [Debye]			4.14746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97272159	Eh
Final Single Point Energy	-1329.00071913
Nuclear Repulsion	1994.05305283	Eh
Dispersion correction	-0.027997539	Eh

Report data

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