pretilachlor_CONF17_gas

Title:	pretilachlor_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366621
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_CONF17_gas
Cl	-2.817758	-2.157774	1.202158
O	2.470536	0.488489	-0.664884
O	0.517217	-3.174457	1.457520
N	0.202036	-1.273942	0.264162
C	-0.424824	0.001433	0.145913
C	-1.355600	0.211670	-0.876396
C	-0.091198	1.023140	1.049448
C	1.242379	-1.631276	-0.689946
C	-1.768840	-0.861104	-1.850055
C	0.875351	0.808798	2.189325
C	2.562948	-0.898777	-0.491476
C	-1.943051	1.467976	-0.990485
C	-0.717996	2.254872	0.908932
C	-0.104815	-2.154288	1.259453
C	-1.632836	2.482028	-0.105233
C	-1.323529	-0.574128	-3.282346
C	1.874663	1.938241	2.409319
C	2.402547	0.915921	-2.003602
C	-1.319348	-1.829672	2.117646
C	1.851462	2.326493	-2.071744
C	2.720183	3.371696	-1.387690
H	1.425475	-2.701435	-0.604667
H	0.863831	-1.457744	-1.699114
H	-2.858325	-0.941092	-1.826081
H	-1.401991	-1.836125	-1.532822
H	0.302929	0.662937	3.112854
H	1.432799	-0.114580	2.043443
H	2.926500	-1.071904	0.523805
H	3.304062	-1.341049	-1.174486
H	-2.674186	1.641232	-1.771471
H	-0.489311	3.053665	1.602393
H	-2.109257	3.449274	-0.197535
H	-1.644835	-1.370231	-3.954106
H	-0.238527	-0.493171	-3.360771
H	-1.741777	0.361065	-3.655000
H	2.475095	2.094858	1.515704
H	2.548579	1.685967	3.228323
H	1.394876	2.881592	2.669311
H	3.401405	0.872191	-2.464621
H	1.754124	0.262131	-2.601974
H	-1.364764	-0.796367	2.449793
H	-1.307316	-2.489537	2.980706
H	1.739780	2.580276	-3.129811
H	0.845020	2.333902	-1.645722
H	2.298277	4.368947	-1.514670
H	3.729719	3.385305	-1.802761
H	2.804139	3.186915	-0.318232

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	1.786338
O2	C18	1.406942
O2	C11	1.401113
O3	C14	1.211156
N4	C14	1.363734
N4	C5	1.426015
N4	C8	1.456133
C5	C7	1.404125
C5	C6	1.398449
C6	C12	1.391553
C6	C9	1.506527
C7	C13	1.389167
C7	C10	1.509794
C8	H23	1.091711
C8	H22	1.089053
C8	C11	1.523105
C9	H24	1.092680
C9	C16	1.527126
C9	H25	1.088982
C10	H27	1.088419
C10	C17	1.524029
C10	H26	1.096288
C11	H28	1.092217
C11	H29	1.100617
C12	C15	1.381378
C12	H30	1.083751
C13	C15	1.384580
C13	H31	1.082245
C14	C19	1.522157
C15	H32	1.082156
C16	H34	1.090841
C16	H33	1.090082
C16	H35	1.090132
C17	H36	1.087932
C17	H38	1.089818
C17	H37	1.090217
C18	C20	1.515933
C18	H40	1.098154
C18	H39	1.100985
C19	H42	1.086480
C19	H41	1.086326
C20	C21	1.521531
C20	H43	1.093794
C20	H44	1.092920
C21	H47	1.088546
C21	H45	1.090247
C21	H46	1.091619

Total SCF energy

	Value	Units
Total Energy	-1328.96935095	Eh
Nuclear Repulsion	2050.92054724	Eh
Electronic Energy	-3379.88989819	Eh
One Electron Energy	-5892.95723368	Eh
Two Electron Energy	2513.06733550	Eh
Potential Energy	-2653.27822969	Eh
Kinetic Energy	1324.30887874	Eh
Virial Ratio	2.00351917
Dispersion correction	-0.031274349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.98258	-19.83931	0.14327
y	20.86581	-19.74638	1.11943
z	-14.04224	13.38697	-0.65527
μ [Debye]			3.31705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96935095	Eh
Final Single Point Energy	-1329.0006253
Nuclear Repulsion	2050.92054724	Eh
Dispersion correction	-0.031274349	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License