pretilachlor_CONF1329_gas

Title:	pretilachlor_CONF1329_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366655
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_CONF1329_gas
Cl	-1.871544	-1.381079	2.780923
O	3.422611	0.629303	-1.088785
O	1.018076	-2.206046	1.123780
N	0.203880	-0.210632	0.442233
C	-0.889806	0.607569	0.037348
C	-1.485507	0.411069	-1.215662
C	-1.301444	1.646065	0.886546
C	1.544386	0.340649	0.299683
C	-1.074969	-0.687936	-2.165866
C	-0.642918	1.879612	2.223024
C	2.139015	0.073209	-1.074139
C	-2.501333	1.277734	-1.607573
C	-2.318258	2.486739	0.451183
C	0.070546	-1.485059	0.904095
C	-2.913388	2.308333	-0.785525
C	-2.213778	-1.636461	-2.535190
C	-1.592539	2.328273	3.327366
C	4.041243	0.629079	-2.349197
C	-1.343194	-1.971767	1.180485
C	4.382102	-0.756048	-2.883971
C	5.205791	-1.589036	-1.913557
H	1.494527	1.416862	0.470331
H	2.189565	-0.087644	1.066174
H	-0.247527	-1.267479	-1.759989
H	-0.689472	-0.229012	-3.081111
H	-0.139800	0.970383	2.548474
H	0.146541	2.629274	2.101064
H	2.157201	-1.009707	-1.255046
H	1.506975	0.527093	-1.853151
H	-2.966446	1.149022	-2.577488
H	-2.652690	3.297322	1.084745
H	-3.698565	2.978928	-1.109243
H	-1.861172	-2.410427	-3.216593
H	-3.034702	-1.116553	-3.027951
H	-2.627034	-2.134323	-1.657836
H	-2.006715	3.320628	3.150075
H	-1.064586	2.369674	4.279592
H	-2.422418	1.630682	3.434893
H	3.419404	1.163420	-3.083944
H	4.960931	1.206748	-2.226957
H	-1.330941	-3.057724	1.216763
H	-2.078547	-1.636042	0.454697
H	3.472465	-1.296816	-3.161005
H	4.933423	-0.614890	-3.818090
H	6.129578	-1.077516	-1.638275
H	5.478610	-2.547717	-2.354332
H	4.659972	-1.793101	-0.992827

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	1.785908
O2	C11	1.398955
O2	C18	1.404046
O3	C14	1.210742
N4	C8	1.456430
N4	C14	1.362079
N4	C5	1.424617
C5	C7	1.403231
C5	C6	1.401252
C6	C9	1.509716
C6	C12	1.391620
C7	C10	1.508103
C7	C13	1.389311
C8	C11	1.520689
C8	H22	1.090798
C8	H23	1.089587
C9	H25	1.094026
C9	C16	1.527411
C9	H24	1.088699
C10	H27	1.095497
C10	H26	1.088918
C10	C17	1.524024
C11	H29	1.101065
C11	H28	1.098073
C12	C15	1.381190
C12	H30	1.083343
C13	C15	1.384000
C13	H31	1.081800
C14	C19	1.520505
C15	H32	1.082125
C16	H35	1.090136
C16	H33	1.089800
C16	H34	1.089511
C17	H36	1.089836
C17	H37	1.089579
C17	H38	1.089447
C18	H40	1.092918
C18	H39	1.100935
C18	C20	1.523399
C19	H41	1.086632
C19	H42	1.086381
C20	H44	1.093828
C20	H43	1.093900
C20	C21	1.521196
C21	H46	1.089854
C21	H45	1.091245
C21	H47	1.089635

Total SCF energy

	Value	Units
Total Energy	-1328.97062237	Eh
Nuclear Repulsion	1950.16429697	Eh
Electronic Energy	-3279.13491934	Eh
One Electron Energy	-5691.22142640	Eh
Two Electron Energy	2412.08650706	Eh
Potential Energy	-2653.27352976	Eh
Kinetic Energy	1324.30290739	Eh
Virial Ratio	2.00352466
Dispersion correction	-0.026220963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.67021	-15.35802	-0.68781
y	4.38371	-3.64020	0.74351
z	-19.79422	18.46705	-1.32716
μ [Debye]			4.24355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97062237	Eh
Final Single Point Energy	-1328.99684333
Nuclear Repulsion	1950.16429697	Eh
Dispersion correction	-0.026220963	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License