pretilachlor_CONF311_gas

Title:	pretilachlor_CONF311_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366573
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_CONF311_gas
Cl	-2.208244	-2.603050	1.101030
O	2.987995	0.032681	-1.126029
O	0.885100	-1.547994	2.317837
N	-0.039266	-0.091269	0.866119
C	-1.184652	0.631697	0.418633
C	-1.778209	0.302547	-0.804173
C	-1.672558	1.688235	1.199312
C	1.279470	0.379456	0.454137
C	-1.241474	-0.768199	-1.712923
C	-1.009073	2.133678	2.476117
C	2.130060	-0.665634	-0.263501
C	-2.890455	1.030876	-1.215429
C	-2.790725	2.384152	0.754883
C	-0.105107	-1.046188	1.831591
C	-3.400462	2.058418	-0.443867
C	-0.372400	-0.193681	-2.831496
C	-0.067025	3.315094	2.247436
C	3.854335	-0.800209	-1.847036
C	-1.487971	-1.484469	2.290643
C	4.672436	0.037823	-2.809163
C	5.627285	-0.815817	-3.630943
H	1.114696	1.211766	-0.229240
H	1.822146	0.771707	1.318855
H	-2.083679	-1.307483	-2.152027
H	-0.678579	-1.507340	-1.145782
H	-1.780717	2.427431	3.191827
H	-0.454416	1.322424	2.949018
H	2.692620	-1.270180	0.456255
H	1.484298	-1.354862	-0.826326
H	-3.366245	0.776759	-2.155228
H	-3.184302	3.193391	1.358687
H	-4.273786	2.604717	-0.775285
H	-0.923856	0.534595	-3.427188
H	-0.037330	-0.985322	-3.502507
H	0.515892	0.305369	-2.444380
H	0.739740	3.055035	1.562826
H	0.384317	3.639060	3.185408
H	-0.598896	4.164934	1.819500
H	4.521765	-1.353142	-1.167696
H	3.285353	-1.558417	-2.409000
H	-2.184072	-0.659887	2.426611
H	-1.373985	-2.025245	3.226220
H	3.995212	0.582806	-3.471463
H	5.231551	0.789514	-2.246631
H	6.337397	-1.348207	-2.996367
H	6.204347	-0.204884	-4.324257
H	5.091694	-1.560836	-4.221577

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	1.784712
O2	C18	1.401464
O2	C11	1.402730
O3	C14	1.211922
N4	C8	1.459581
N4	C5	1.426476
N4	C14	1.359537
C5	C7	1.401351
C5	C6	1.398536
C6	C9	1.503465
C6	C12	1.391649
C7	C10	1.506274
C7	C13	1.390005
C8	H22	1.089447
C8	H23	1.093661
C8	C11	1.526670
C9	H24	1.092222
C9	C16	1.528583
C9	H25	1.088499
C10	C17	1.528232
C10	H27	1.090602
C10	H26	1.092688
C11	H28	1.095444
C11	H29	1.099462
C12	H30	1.083593
C12	C15	1.382482
C13	C15	1.383793
C13	H31	1.083674
C14	C19	1.521556
C15	H32	1.082116
C16	H33	1.090568
C16	H35	1.089941
C16	H34	1.090515
C17	H36	1.089583
C17	H37	1.090163
C17	H38	1.090066
C18	H39	1.101227
C18	H40	1.102009
C18	C20	1.515676
C19	H42	1.086617
C19	H41	1.087649
C20	H43	1.092831
C20	H44	1.092745
C20	C21	1.521762
C21	H46	1.089460
C21	H47	1.091219
C21	H45	1.091048

Total SCF energy

	Value	Units
Total Energy	-1328.97261379	Eh
Nuclear Repulsion	1942.40466595	Eh
Electronic Energy	-3271.37727974	Eh
One Electron Energy	-5675.86290293	Eh
Two Electron Energy	2404.48562319	Eh
Potential Energy	-2653.27628065	Eh
Kinetic Energy	1324.30366686	Eh
Virial Ratio	2.00352559
Dispersion correction	-0.026406497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.07197	-24.51529	-0.44333
y	13.75783	-12.82609	0.93174
z	-17.01635	16.58738	-0.42897
μ [Debye]			2.84034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97261379	Eh
Final Single Point Energy	-1328.99902029
Nuclear Repulsion	1942.40466595	Eh
Dispersion correction	-0.026406497	Eh

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