pretilachlor_CONF1724_gas

Title:	pretilachlor_CONF1724_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366614
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_CONF1724_gas
Cl	0.118242	-2.268357	3.031745
O	2.154386	-0.466660	-1.438712
O	1.733886	-0.278964	1.704425
N	0.194948	0.606565	0.296130
C	-1.190380	0.863802	0.072572
C	-1.872191	0.181225	-0.941640
C	-1.844882	1.807033	0.876692
C	1.151091	1.452535	-0.407474
C	-1.203468	-0.820668	-1.843233
C	-1.141142	2.586834	1.956854
C	2.438365	0.771195	-0.856081
C	-3.223487	0.453630	-1.129601
C	-3.196894	2.045072	0.657635
C	0.597414	-0.219197	1.303167
C	-3.885257	1.374345	-0.337699
C	-0.898891	-0.237762	-3.222027
C	-0.834842	4.021293	1.528628
C	3.226453	-1.375840	-1.389108
C	-0.520629	-1.082894	1.887817
C	2.767644	-2.730806	-1.886289
C	2.343071	-2.741181	-3.347494
H	0.620726	1.842649	-1.276708
H	1.433640	2.318574	0.202443
H	-1.865102	-1.682984	-1.958743
H	-0.278104	-1.187412	-1.402935
H	-1.776910	2.610385	2.845435
H	-0.215994	2.099265	2.264165
H	2.926891	1.447892	-1.574218
H	3.117475	0.661018	-0.007904
H	-3.764259	-0.077457	-1.904228
H	-3.715460	2.762112	1.283425
H	-4.939574	1.564070	-0.490677
H	-0.460943	-0.994364	-3.872479
H	-0.188329	0.585122	-3.155424
H	-1.800982	0.137124	-3.706416
H	-1.746469	4.563533	1.277406
H	-0.189320	4.045189	0.650772
H	-0.332160	4.565232	2.328365
H	4.068884	-1.020821	-2.002916
H	3.592472	-1.466363	-0.358036
H	-1.054820	-1.614804	1.101014
H	-1.250811	-0.465393	2.411007
H	3.592998	-3.432053	-1.737381
H	1.951505	-3.084055	-1.250209
H	3.163832	-2.436051	-3.999188
H	1.511611	-2.061192	-3.526874
H	2.030010	-3.737940	-3.658580

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	1.766932
O2	C11	1.397279
O2	C18	1.406555
O3	C14	1.206710
N4	C14	1.363079
N4	C8	1.457715
N4	C5	1.426633
C5	C7	1.401666
C5	C6	1.399787
C6	C12	1.391235
C6	C9	1.504610
C7	C13	1.390174
C7	C10	1.506682
C8	C11	1.523990
C8	H22	1.090433
C8	H23	1.096292
C9	H25	1.088422
C9	C16	1.527619
C9	H24	1.093019
C10	H27	1.089983
C10	C17	1.528028
C10	H26	1.092855
C11	H29	1.092123
C11	H28	1.101044
C12	C15	1.383027
C12	H30	1.083760
C13	C15	1.383621
C13	H31	1.083822
C14	C19	1.528989
C15	H32	1.082119
C16	H35	1.090385
C16	H33	1.089648
C16	H34	1.089253
C17	H36	1.090046
C17	H38	1.090017
C17	H37	1.089909
C18	C20	1.514473
C18	H40	1.097850
C18	H39	1.101131
C19	H41	1.089655
C19	H42	1.090046
C20	H44	1.093373
C20	H43	1.093220
C20	C21	1.521673
C21	H45	1.091539
C21	H46	1.088985
C21	H47	1.090096

Total SCF energy

	Value	Units
Total Energy	-1328.96968397	Eh
Nuclear Repulsion	1980.89413116	Eh
Electronic Energy	-3309.86381513	Eh
One Electron Energy	-5753.12496281	Eh
Two Electron Energy	2443.26114768	Eh
Potential Energy	-2653.27814627	Eh
Kinetic Energy	1324.30846230	Eh
Virial Ratio	2.00351974
Dispersion correction	-0.027626076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.08862	-5.90898	-0.82036
y	8.73015	-7.76138	0.96877
z	-24.93228	23.95487	-0.97741
μ [Debye]			4.07230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96968397	Eh
Final Single Point Energy	-1328.99731004
Nuclear Repulsion	1980.89413116	Eh
Dispersion correction	-0.027626076	Eh

Report data

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