pretilachlor_CONF1429_gas

Title:	pretilachlor_CONF1429_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366647
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_CONF1429_gas
Cl	-1.446418	-3.090910	2.511241
O	2.552803	0.302518	-0.243051
O	0.184524	-2.666979	0.165209
N	-0.279539	-0.496809	-0.264293
C	-1.222975	0.566603	-0.125033
C	-2.400868	0.528300	-0.886474
C	-0.974561	1.618651	0.764620
C	0.623021	-0.480412	-1.411131
C	-2.703507	-0.571467	-1.871057
C	0.273844	1.711504	1.599804
C	2.093568	-0.701383	-1.103636
C	-3.325605	1.555097	-0.738730
C	-1.929928	2.624336	0.883023
C	-0.434372	-1.664247	0.426488
C	-3.095536	2.598427	0.140601
C	-2.468669	-0.137665	-3.317367
C	1.187651	2.849687	1.150370
C	3.834081	0.083418	0.290263
C	-1.456152	-1.602712	1.559335
C	4.966063	0.274924	-0.710002
C	4.964281	1.649847	-1.361924
H	0.322993	-1.239584	-2.140952
H	0.502809	0.492224	-1.888998
H	-3.749508	-0.866474	-1.756478
H	-2.117804	-1.467547	-1.664209
H	-0.014510	1.872501	2.642484
H	0.829601	0.777798	1.564692
H	2.253135	-1.695278	-0.674117
H	2.618791	-0.680024	-2.070490
H	-4.243577	1.527144	-1.314159
H	-1.755805	3.436035	1.579539
H	-3.830191	3.384726	0.254738
H	-2.698187	-0.949742	-4.007374
H	-1.432896	0.157633	-3.482497
H	-3.096777	0.712986	-3.582061
H	0.693387	3.818683	1.229414
H	1.501629	2.712417	0.117821
H	2.085675	2.885104	1.767737
H	3.944580	0.805569	1.103830
H	3.897344	-0.919325	0.736079
H	-2.460635	-1.457791	1.160397
H	-1.251343	-0.764653	2.224703
H	5.905699	0.118691	-0.172913
H	4.933410	-0.504847	-1.476336
H	4.050593	1.824113	-1.929384
H	5.805210	1.763273	-2.045432
H	5.038501	2.440964	-0.613924

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	1.766622
O2	C18	1.405027
O2	C11	1.399757
O3	C14	1.206967
N4	C14	1.365307
N4	C5	1.428394
N4	C8	1.459493
C5	C6	1.403101
C5	C7	1.399999
C6	C12	1.389705
C6	C9	1.506812
C7	C13	1.392174
C7	C10	1.504882
C8	H23	1.090334
C8	C11	1.518516
C8	H22	1.094987
C9	H24	1.092829
C9	C16	1.528118
C9	H25	1.090318
C10	H27	1.087155
C10	C17	1.527251
C10	H26	1.093732
C11	H29	1.100510
C11	H28	1.094429
C12	C15	1.383724
C12	H30	1.083777
C13	C15	1.382210
C13	H31	1.083655
C14	C19	1.526815
C15	H32	1.082133
C16	H34	1.089630
C16	H33	1.090072
C16	H35	1.090041
C17	H38	1.090341
C17	H36	1.090641
C17	H37	1.087926
C18	C20	1.522691
C18	H40	1.099203
C18	H39	1.093436
C19	H41	1.090477
C19	H42	1.089497
C20	H43	1.093521
C20	H44	1.093790
C20	C21	1.521650
C21	H47	1.091274
C21	H46	1.089592
C21	H45	1.089589

Total SCF energy

	Value	Units
Total Energy	-1328.97133989	Eh
Nuclear Repulsion	1954.76535596	Eh
Electronic Energy	-3283.73669585	Eh
One Electron Energy	-5700.77054676	Eh
Two Electron Energy	2417.03385091	Eh
Potential Energy	-2653.27463345	Eh
Kinetic Energy	1324.30329356	Eh
Virial Ratio	2.00352491
Dispersion correction	-0.026854217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.97722	-20.02091	-0.04368
y	21.54772	-20.06939	1.47833
z	-17.87702	17.14784	-0.72918
μ [Debye]			4.19134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97133989	Eh
Final Single Point Energy	-1328.99819411
Nuclear Repulsion	1954.76535596	Eh
Dispersion correction	-0.026854217	Eh

Report data

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