pretilachlor_CONF1695_gas

Title:	pretilachlor_CONF1695_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366622
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_CONF1695_gas
Cl	-1.694593	-2.279862	3.264377
O	3.045754	-0.123976	-1.425137
O	0.347827	-2.517513	1.132500
N	-0.298674	-0.691581	-0.032817
C	-1.179381	0.416424	-0.197851
C	-2.127180	0.384043	-1.229571
C	-1.070000	1.528044	0.649217
C	0.846129	-0.784092	-0.928979
C	-2.286152	-0.795041	-2.154725
C	-0.103986	1.600188	1.805245
C	2.058701	-0.007704	-0.441203
C	-2.956563	1.485398	-1.405729
C	-1.915863	2.610891	0.430585
C	-0.472955	-1.660363	0.914709
C	-2.850891	2.595800	-0.587781
C	-1.862731	-0.487249	-3.590123
C	-0.794918	1.593172	3.168942
C	4.212951	0.599153	-1.139345
C	-1.829628	-1.659375	1.610778
C	5.193834	0.447872	-2.284698
C	6.471136	1.239303	-2.042339
H	1.112409	-1.832707	-1.057065
H	0.548323	-0.394335	-1.903433
H	-3.336569	-1.098701	-2.154035
H	-1.725617	-1.654580	-1.787066
H	0.613631	0.782196	1.770376
H	0.481614	2.518630	1.708752
H	1.790191	1.047350	-0.279151
H	2.398417	-0.412527	0.522954
H	-3.700383	1.467412	-2.193620
H	-1.836444	3.480094	1.072732
H	-3.501570	3.446714	-0.740590
H	-0.813902	-0.196127	-3.645536
H	-2.449201	0.327883	-4.014261
H	-1.999370	-1.360114	-4.228369
H	-0.062304	1.719358	3.965885
H	-1.315439	0.654155	3.355690
H	-1.522048	2.400770	3.257129
H	3.980708	1.665617	-0.988239
H	4.672667	0.244924	-0.203642
H	-2.491646	-2.324759	1.052663
H	-2.304629	-0.683854	1.651983
H	5.428780	-0.610457	-2.419395
H	4.717870	0.783163	-3.209315
H	7.169641	1.122722	-2.870120
H	6.981765	0.910036	-1.135941
H	6.267147	2.306096	-1.935575

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	1.771335
O2	C18	1.402477
O2	C11	1.398542
O3	C14	1.206575
N4	C14	1.366279
N4	C8	1.456790
N4	C5	1.424976
C5	C6	1.401363
C5	C7	1.401851
C6	C12	1.389925
C6	C9	1.507123
C7	C13	1.391345
C7	C10	1.508240
C8	C11	1.520209
C8	H23	1.090944
C8	H22	1.089451
C9	H24	1.093428
C9	C16	1.527871
C9	H25	1.090037
C10	H27	1.093515
C10	H26	1.088715
C10	C17	1.528760
C11	H29	1.099494
C11	H28	1.100680
C12	C15	1.383184
C12	H30	1.083681
C13	H31	1.083593
C13	C15	1.382597
C14	C19	1.524820
C15	H32	1.082030
C16	H35	1.089918
C16	H33	1.089892
C16	H34	1.090083
C17	H37	1.089757
C17	H38	1.090280
C17	H36	1.089846
C18	H39	1.101869
C18	C20	1.515537
C18	H40	1.101071
C19	H42	1.085802
C19	H41	1.092015
C20	H43	1.092430
C20	C21	1.522039
C20	H44	1.092647
C21	H45	1.089368
C21	H46	1.091199
C21	H47	1.091356

Total SCF energy

	Value	Units
Total Energy	-1328.97162018	Eh
Nuclear Repulsion	1904.60642877	Eh
Electronic Energy	-3233.57804895	Eh
One Electron Energy	-5599.99225053	Eh
Two Electron Energy	2366.41420158	Eh
Potential Energy	-2653.26232984	Eh
Kinetic Energy	1324.29070966	Eh
Virial Ratio	2.00353465
Dispersion correction	-0.024698482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.15188	-20.65932	-0.50745
y	17.10588	-15.51874	1.58714
z	-20.14124	19.19042	-0.95083
μ [Debye]			4.87640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97162018	Eh
Final Single Point Energy	-1328.99631866
Nuclear Repulsion	1904.60642877	Eh
Dispersion correction	-0.024698482	Eh

Report data

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