pretilachlor_CONF53_gas

Title:	pretilachlor_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366536
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_CONF53_gas
Cl	-2.768626	-2.055395	1.114991
O	2.805166	0.319838	-0.652390
O	0.550401	-3.066121	1.315571
N	0.240029	-1.178762	0.106445
C	-0.336536	0.118606	-0.012346
C	-1.270034	0.351202	-1.033298
C	0.062078	1.140383	0.859871
C	1.246079	-1.581295	-0.865370
C	-1.702984	-0.745777	-1.974333
C	1.080369	0.949655	1.956611
C	2.650974	-1.069307	-0.583289
C	-1.787483	1.633814	-1.173072
C	-0.497951	2.402410	0.691879
C	-0.061077	-2.038870	1.119349
C	-1.408757	2.652343	-0.316755
C	-3.177590	-0.708396	-2.357237
C	0.567569	1.312445	3.348648
C	2.649488	0.868977	-1.937986
C	-1.255661	-1.685786	1.991884
C	3.262420	2.255214	-1.982165
C	2.589062	3.258059	-1.057142
H	1.282720	-2.670299	-0.887632
H	0.916356	-1.259386	-1.855121
H	-1.489523	-1.715408	-1.526070
H	-1.097310	-0.695627	-2.886341
H	1.458104	-0.070858	1.969346
H	1.948532	1.570341	1.723608
H	2.954904	-1.373106	0.420384
H	3.330354	-1.570486	-1.291352
H	-2.506424	1.840632	-1.954509
H	-0.196516	3.208545	1.349503
H	-1.825150	3.643941	-0.437233
H	-3.433175	-1.588921	-2.946235
H	-3.435038	0.162996	-2.958753
H	-3.809640	-0.703739	-1.470041
H	0.253989	2.354027	3.413323
H	1.350469	1.162063	4.092017
H	-0.285171	0.701321	3.645741
H	3.140740	0.229926	-2.687762
H	1.587233	0.932262	-2.217051
H	-1.300798	-0.639739	2.280140
H	-1.225937	-2.310804	2.880155
H	4.328567	2.184530	-1.752133
H	3.194302	2.607636	-3.015036
H	2.695304	2.971425	-0.011731
H	1.521671	3.335370	-1.268803
H	3.026110	4.250012	-1.173605

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	1.787349
O2	C11	1.399383
O2	C18	1.406608
O3	C14	1.211467
N4	C14	1.362507
N4	C5	1.424676
N4	C8	1.455539
C5	C7	1.401315
C5	C6	1.402805
C6	C12	1.390102
C6	C9	1.508760
C7	C13	1.390887
C7	C10	1.508686
C8	C11	1.521654
C8	H23	1.091764
C8	H22	1.089848
C9	H25	1.095954
C9	H24	1.089353
C9	C16	1.523967
C10	C17	1.527202
C10	H27	1.092359
C10	H26	1.088252
C11	H28	1.091800
C11	H29	1.101858
C12	C15	1.383515
C12	H30	1.081801
C13	C15	1.381802
C13	H31	1.083137
C14	C19	1.520860
C15	H32	1.082204
C16	H35	1.089323
C16	H33	1.089755
C16	H34	1.089690
C17	H36	1.089683
C17	H37	1.090020
C17	H38	1.090368
C18	H40	1.100122
C18	H39	1.100854
C18	C20	1.516341
C19	H41	1.085976
C19	H42	1.086534
C20	C21	1.521439
C20	H44	1.093464
C20	H43	1.092969
C21	H45	1.089188
C21	H47	1.090204
C21	H46	1.090917

Total SCF energy

	Value	Units
Total Energy	-1328.97056928	Eh
Nuclear Repulsion	2034.96190663	Eh
Electronic Energy	-3363.93247591	Eh
One Electron Energy	-5861.00832109	Eh
Two Electron Energy	2497.07584518	Eh
Potential Energy	-2653.27807691	Eh
Kinetic Energy	1324.30750763	Eh
Virial Ratio	2.00352113
Dispersion correction	-0.030335325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.18440	-15.00784	0.17656
y	18.77513	-17.60144	1.17369
z	-9.74860	9.08680	-0.66181
μ [Debye]			3.45415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97056928	Eh
Final Single Point Energy	-1329.0009046
Nuclear Repulsion	2034.96190663	Eh
Dispersion correction	-0.030335325	Eh

Report data

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