pretilachlor_CONF1515_gas

Title:	pretilachlor_CONF1515_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366639
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_CONF1515_gas
Cl	-0.779159	-2.594945	3.014056
O	2.253711	-0.208425	-1.376913
O	1.237080	-0.704657	2.189929
N	0.120590	0.404485	0.564454
C	-1.161050	0.827952	0.098449
C	-1.699866	0.277543	-1.069261
C	-1.865292	1.792709	0.834597
C	1.274371	1.245103	0.260329
C	-0.971551	-0.734780	-1.910257
C	-1.313336	2.435065	2.081173
C	2.522438	0.523866	-0.215382
C	-2.962802	0.697609	-1.477302
C	-3.120949	2.186409	0.388494
C	0.221729	-0.520350	1.564775
C	-3.671690	1.641288	-0.758113
C	-0.480756	-0.134897	-3.226074
C	-0.776550	3.841888	1.820156
C	3.356855	-0.953411	-1.820780
C	-1.055570	-1.316114	1.826375
C	2.974196	-1.771444	-3.037630
C	4.148355	-2.595273	-3.548263
H	0.952050	1.946662	-0.509720
H	1.558305	1.836815	1.137600
H	-1.649079	-1.566096	-2.124321
H	-0.121137	-1.146983	-1.371521
H	-2.109734	2.493708	2.827155
H	-0.528446	1.827484	2.532515
H	3.280063	1.300713	-0.406788
H	2.919597	-0.118905	0.575363
H	-3.396597	0.266487	-2.371983
H	-3.677113	2.922424	0.957274
H	-4.656213	1.947730	-1.086437
H	-1.304677	0.264743	-3.818276
H	0.025486	-0.890875	-3.826179
H	0.228776	0.670322	-3.045527
H	-0.389890	4.285328	2.737729
H	-1.557107	4.497943	1.434559
H	0.030663	3.831239	1.088043
H	4.198333	-0.288470	-2.072318
H	3.715829	-1.621327	-1.022998
H	-1.421992	-1.770303	0.905750
H	-1.847452	-0.667507	2.201152
H	2.141474	-2.430654	-2.779344
H	2.615117	-1.103833	-3.824521
H	4.984300	-1.960172	-3.845775
H	3.865655	-3.189543	-4.416279
H	4.514247	-3.284555	-2.785679

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	1.767031
O2	C11	1.399149
O2	C18	1.403192
O3	C14	1.206534
N4	C14	1.366086
N4	C8	1.459569
N4	C5	1.427966
C5	C7	1.403078
C5	C6	1.398864
C6	C12	1.392106
C6	C9	1.504166
C7	C13	1.389490
C7	C10	1.507060
C8	C11	1.517944
C8	H23	1.095603
C8	H22	1.090436
C9	H25	1.087820
C9	C16	1.527126
C9	H24	1.093597
C10	C17	1.528208
C10	H26	1.092784
C10	H27	1.090375
C11	H29	1.093694
C11	H28	1.101873
C12	H30	1.083743
C12	C15	1.382131
C13	C15	1.383900
C13	H31	1.083765
C14	C19	1.527471
C15	H32	1.082122
C16	H33	1.090533
C16	H35	1.088306
C16	H34	1.089913
C17	H37	1.090120
C17	H36	1.089993
C17	H38	1.089815
C18	C20	1.515365
C18	H40	1.100650
C18	H39	1.101591
C19	H41	1.090001
C19	H42	1.090058
C20	H43	1.093021
C20	H44	1.092630
C20	C21	1.522527
C21	H46	1.089279
C21	H45	1.091179
C21	H47	1.091110

Total SCF energy

	Value	Units
Total Energy	-1328.97242889	Eh
Nuclear Repulsion	1947.63368701	Eh
Electronic Energy	-3276.60611591	Eh
One Electron Energy	-5686.49037402	Eh
Two Electron Energy	2409.88425812	Eh
Potential Energy	-2653.27562803	Eh
Kinetic Energy	1324.30319914	Eh
Virial Ratio	2.00352580
Dispersion correction	-0.026411464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.63974	-14.06703	-0.42729
y	11.27975	-10.18875	1.09100
z	-25.99251	24.78455	-1.20796
μ [Debye]			4.27749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97242889	Eh
Final Single Point Energy	-1328.99884036
Nuclear Repulsion	1947.63368701	Eh
Dispersion correction	-0.026411464	Eh

Report data

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