pretilachlor_CONF767_gas

Title:	pretilachlor_CONF767_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366488
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_CONF767_gas
Cl	-0.712113	-2.498082	1.133210
O	2.277575	-0.220832	-1.457525
O	1.765375	-0.243797	2.121260
N	0.340807	0.590223	0.573520
C	-1.017240	0.922452	0.273254
C	-1.646109	0.354079	-0.842865
C	-1.682329	1.847029	1.090289
C	1.375894	1.448072	0.001237
C	-0.916781	-0.583425	-1.766537
C	-1.021154	2.549397	2.248643
C	2.623700	0.758128	-0.524732
C	-2.966451	0.709238	-1.100886
C	-3.004966	2.162922	0.800248
C	0.657272	-0.205245	1.631540
C	-3.645572	1.597163	-0.286050
C	-1.761294	-1.722639	-2.323232
C	-0.617703	3.979977	1.892113
C	3.378627	-0.901556	-1.998080
C	-0.449535	-1.084953	2.194744
C	2.890527	-2.091745	-2.800180
C	2.231956	-3.170068	-1.950645
H	0.902391	1.993092	-0.815486
H	1.702222	2.191578	0.737215
H	-0.056416	-0.997716	-1.251696
H	-0.499403	-0.000315	-2.593861
H	-1.718580	2.577327	3.089646
H	-0.143546	2.011206	2.606783
H	3.240300	1.548074	-0.984349
H	3.210387	0.333957	0.295170
H	-3.476409	0.279372	-1.952724
H	-3.533556	2.863765	1.436017
H	-4.675773	1.849908	-0.500562
H	-2.243361	-2.281031	-1.521222
H	-1.127970	-2.416207	-2.876616
H	-2.537147	-1.383346	-3.010148
H	0.090055	3.997756	1.063453
H	-0.149389	4.475169	2.742987
H	-1.483061	4.572121	1.594285
H	3.968444	-0.229659	-2.639966
H	4.052349	-1.245991	-1.198491
H	-1.404624	-0.576025	2.300311
H	-0.123327	-1.457555	3.161869
H	2.201417	-1.742302	-3.573730
H	3.751015	-2.513305	-3.326738
H	1.363637	-2.792400	-1.412644
H	2.927268	-3.564485	-1.207750
H	1.902650	-4.006485	-2.567470

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	1.786823
O2	C11	1.395804
O2	C18	1.402819
O3	C14	1.212107
N4	C8	1.461102
N4	C14	1.361002
N4	C5	1.429975
C5	C7	1.401689
C5	C6	1.401516
C6	C12	1.391408
C6	C9	1.504660
C7	C13	1.390425
C7	C10	1.507401
C8	H23	1.095881
C8	C11	1.519765
C8	H22	1.090086
C9	C16	1.523457
C9	H25	1.094845
C9	H24	1.084862
C10	H27	1.090004
C10	C17	1.528544
C10	H26	1.092918
C11	H28	1.102478
C11	H29	1.093783
C12	C15	1.383320
C12	H30	1.081883
C13	H31	1.083878
C13	C15	1.382209
C14	C19	1.521876
C15	H32	1.082224
C16	H34	1.090124
C16	H35	1.090377
C16	H33	1.089684
C17	H37	1.090192
C17	H38	1.090037
C17	H36	1.089915
C18	C20	1.515967
C18	H40	1.100854
C18	H39	1.100612
C19	H41	1.087358
C19	H42	1.086543
C20	C21	1.522566
C20	H44	1.093351
C20	H43	1.093326
C21	H45	1.089062
C21	H46	1.091291
C21	H47	1.090188

Total SCF energy

	Value	Units
Total Energy	-1328.97041253	Eh
Nuclear Repulsion	2009.26293045	Eh
Electronic Energy	-3338.23334298	Eh
One Electron Energy	-5810.07099946	Eh
Two Electron Energy	2471.83765648	Eh
Potential Energy	-2653.27190472	Eh
Kinetic Energy	1324.30149219	Eh
Virial Ratio	2.00352557
Dispersion correction	-0.028513255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.00012	-8.42656	-0.42645
y	7.01397	-6.04298	0.97100
z	-13.49851	13.13251	-0.36600
μ [Debye]			2.85163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97041253	Eh
Final Single Point Energy	-1328.99892579
Nuclear Repulsion	2009.26293045	Eh
Dispersion correction	-0.028513255	Eh

Report data

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