pretilachlor_CONF712_gas

Title:	pretilachlor_CONF712_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366500
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_CONF712_gas
Cl	-2.808223	-2.354341	1.121090
O	3.566898	-0.227901	-0.555095
O	0.607279	-2.589742	1.453750
N	0.020226	-0.649875	0.459496
C	-0.942250	0.380738	0.245400
C	-1.818822	0.275488	-0.842466
C	-0.990442	1.483773	1.106913
C	1.205636	-0.689179	-0.390069
C	-1.777851	-0.869080	-1.819753
C	-0.033685	1.675772	2.254810
C	2.509183	-0.385280	0.351504
C	-2.757493	1.282070	-1.037543
C	-1.954828	2.461130	0.882236
C	-0.188084	-1.686431	1.317907
C	-2.834465	2.364541	-0.180161
C	-1.198951	-0.464716	-3.174434
C	0.975871	2.788674	1.977227
C	3.702216	1.071009	-1.072557
C	-1.483721	-1.680928	2.114051
C	4.692052	1.052228	-2.219911
C	4.231667	0.203007	-3.396245
H	1.285891	-1.665501	-0.872635
H	1.053207	0.048911	-1.177039
H	-2.796046	-1.238044	-1.961911
H	-1.216495	-1.710138	-1.416158
H	-0.600774	1.926121	3.155343
H	0.500397	0.753312	2.481055
H	2.383491	0.506642	0.979725
H	2.761072	-1.215856	1.009666
H	-3.450171	1.203274	-1.867177
H	-2.015032	3.309686	1.553786
H	-3.582416	3.130462	-0.337863
H	-1.773909	0.341092	-3.631486
H	-1.206046	-1.309422	-3.863324
H	-0.168297	-0.120576	-3.086806
H	1.551403	2.584190	1.073971
H	1.676942	2.895015	2.805160
H	0.480629	3.749088	1.834261
H	2.739859	1.465710	-1.434400
H	4.047083	1.760341	-0.287657
H	-1.794148	-0.693246	2.446360
H	-1.354370	-2.333115	2.973742
H	4.846606	2.084919	-2.543207
H	5.658496	0.696565	-1.854331
H	4.121113	-0.842361	-3.112811
H	4.945324	0.251350	-4.218374
H	3.268982	0.548109	-3.779275

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	1.787110
O2	C11	1.401945
O2	C18	1.404722
O3	C14	1.211209
N4	C8	1.458939
N4	C14	1.361878
N4	C5	1.426310
C5	C6	1.401038
C5	C7	1.400433
C6	C12	1.390096
C6	C9	1.505591
C7	C10	1.506624
C7	C13	1.391311
C8	C11	1.530203
C8	H23	1.089648
C8	H22	1.092024
C9	H25	1.088755
C9	H24	1.092275
C9	C16	1.527677
C10	H26	1.093263
C10	C17	1.528007
C10	H27	1.089662
C11	H28	1.098173
C11	H29	1.089257
C12	C15	1.383030
C12	H30	1.083653
C13	H31	1.083813
C13	C15	1.382671
C14	C19	1.520707
C15	H32	1.082098
C16	H34	1.090022
C16	H35	1.090119
C16	H33	1.090321
C17	H37	1.090083
C17	H36	1.090377
C17	H38	1.090000
C18	H40	1.100082
C18	C20	1.515437
C18	H39	1.101295
C19	H42	1.086806
C19	H41	1.087341
C20	H43	1.093096
C20	H44	1.092776
C20	C21	1.522134
C21	H47	1.092048
C21	H45	1.088738
C21	H46	1.089743

Total SCF energy

	Value	Units
Total Energy	-1328.97045399	Eh
Nuclear Repulsion	1964.00640663	Eh
Electronic Energy	-3292.97686062	Eh
One Electron Energy	-5718.81590496	Eh
Two Electron Energy	2425.83904434	Eh
Potential Energy	-2653.27199995	Eh
Kinetic Energy	1324.30154596	Eh
Virial Ratio	2.00352556
Dispersion correction	-0.027125197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.49657	-23.90500	-0.40844
y	18.99489	-17.23866	1.75623
z	-15.58618	15.43801	-0.14817
μ [Debye]			4.59856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97045399	Eh
Final Single Point Energy	-1328.99757919
Nuclear Repulsion	1964.00640663	Eh
Dispersion correction	-0.027125197	Eh

Report data

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