pretilachlor_CONF294_gas

Title:	pretilachlor_CONF294_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366580
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_CONF294_gas
Cl	-1.353240	-1.783510	2.794925
O	3.062983	0.051700	-1.136097
O	0.178766	-2.987712	-0.069780
N	-0.337626	-0.799536	-0.229125
C	-1.277838	0.257773	-0.050661
C	-2.390463	0.330287	-0.900205
C	-1.054589	1.226214	0.933696
C	0.792472	-0.571858	-1.123856
C	-2.627557	-0.652234	-2.017724
C	0.158749	1.228240	1.822322
C	2.160439	-0.802721	-0.486299
C	-3.293142	1.372900	-0.727343
C	-1.981083	2.255998	1.068475
C	-0.551070	-2.064444	0.220235
C	-3.093736	2.331082	0.251361
C	-2.105027	-0.138925	-3.358894
C	1.239524	2.191228	1.331669
C	4.384057	-0.090726	-0.687640
C	-1.749767	-2.290403	1.128973
C	5.254341	0.963608	-1.340995
C	4.852958	2.386121	-0.978639
H	0.688910	-1.190150	-2.019795
H	0.735581	0.469039	-1.440177
H	-3.701334	-0.835762	-2.102178
H	-2.174004	-1.621275	-1.806496
H	-0.149371	1.517653	2.829490
H	0.569714	0.224703	1.914691
H	2.118141	-0.581093	0.589672
H	2.462776	-1.850975	-0.584551
H	-4.163383	1.431452	-1.370568
H	-1.825208	3.005547	1.835406
H	-3.807613	3.134320	0.378542
H	-1.028924	0.028498	-3.330225
H	-2.576614	0.806061	-3.628782
H	-2.309263	-0.855392	-4.154613
H	0.858281	3.210068	1.255270
H	1.624315	1.909723	0.351737
H	2.083726	2.203903	2.021980
H	4.433538	0.018555	0.407652
H	4.765856	-1.095681	-0.921387
H	-1.961354	-3.356038	1.149421
H	-2.640222	-1.744933	0.825334
H	6.286463	0.778759	-1.032007
H	5.231038	0.829395	-2.425497
H	4.876915	2.538817	0.102051
H	3.845852	2.616219	-1.322965
H	5.530884	3.112160	-1.427229

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	1.785937
O2	C18	1.402368
O2	C11	1.402447
O3	C14	1.212103
N4	C14	1.359219
N4	C5	1.426096
N4	C8	1.459281
C5	C6	1.401755
C5	C7	1.398813
C6	C12	1.389875
C6	C9	1.506788
C7	C10	1.503945
C7	C13	1.391766
C8	H23	1.089386
C8	H22	1.093488
C8	C11	1.526797
C9	H24	1.092617
C9	C16	1.528156
C9	H25	1.090582
C10	C17	1.528450
C10	H27	1.088352
C10	H26	1.092284
C11	H29	1.095398
C11	H28	1.099373
C12	C15	1.384102
C12	H30	1.083737
C13	C15	1.382501
C13	H31	1.083653
C14	C19	1.521097
C15	H32	1.082121
C16	H33	1.089426
C16	H35	1.090049
C16	H34	1.090061
C17	H37	1.089760
C17	H36	1.090513
C17	H38	1.090581
C18	H40	1.100156
C18	H39	1.101842
C18	C20	1.515219
C19	H42	1.087494
C19	H41	1.086630
C20	C21	1.521826
C20	H43	1.093123
C20	H44	1.093024
C21	H45	1.091687
C21	H46	1.088930
C21	H47	1.089931

Total SCF energy

	Value	Units
Total Energy	-1328.97274344	Eh
Nuclear Repulsion	1959.95298804	Eh
Electronic Energy	-3288.92573149	Eh
One Electron Energy	-5710.98254684	Eh
Two Electron Energy	2422.05681535	Eh
Potential Energy	-2653.27812690	Eh
Kinetic Energy	1324.30538346	Eh
Virial Ratio	2.00352438
Dispersion correction	-0.027243018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.14088	-20.62234	-0.48146
y	16.97773	-16.04724	0.93049
z	-17.07730	16.72125	-0.35604
μ [Debye]			2.81254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97274344	Eh
Final Single Point Energy	-1328.99998646
Nuclear Repulsion	1959.95298804	Eh
Dispersion correction	-0.027243018	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License