pretilachlor_CONF1104_gas

Title:	pretilachlor_CONF1104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366670
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_CONF1104_gas
Cl	-3.126793	-1.912646	0.979372
O	2.635199	0.245548	-0.340479
O	-0.008425	-3.171079	1.455164
N	0.141998	-1.198247	0.369542
C	-0.361006	0.108623	0.109219
C	-1.178628	0.311053	-1.012037
C	0.008078	1.168631	0.946044
C	1.282467	-1.715224	-0.389265
C	-1.537741	-0.827530	-1.934943
C	0.896479	0.997262	2.151525
C	2.014386	-0.668998	-1.199023
C	-1.621633	1.601668	-1.279622
C	-0.464010	2.441678	0.642723
C	-0.437003	-2.055922	1.252975
C	-1.268226	2.659650	-0.460234
C	-2.921418	-0.729888	-2.564762
C	0.203073	1.334994	3.470270
C	2.884709	1.508373	-0.900667
C	-1.683577	-1.573340	1.978182
C	3.992038	1.525435	-1.944166
C	4.271636	2.941990	-2.426629
H	1.982312	-2.184231	0.304520
H	0.947228	-2.503877	-1.070427
H	-1.471615	-1.771548	-1.396180
H	-0.787015	-0.888358	-2.731567
H	1.301296	-0.011468	2.193637
H	1.762139	1.653047	2.033626
H	2.747921	-1.201614	-1.819976
H	1.332669	-0.159031	-1.893502
H	-2.252362	1.786994	-2.138634
H	-0.183508	3.275957	1.274765
H	-1.619796	3.658115	-0.685773
H	-3.143613	-1.640404	-3.120339
H	-3.007532	0.100163	-3.265667
H	-3.688750	-0.608533	-1.801079
H	-0.174614	2.356932	3.481694
H	0.897538	1.232644	4.303860
H	-0.641851	0.676711	3.669519
H	1.961166	1.925788	-1.330238
H	3.164777	2.157475	-0.066258
H	-1.690173	-0.509988	2.196512
H	-1.782763	-2.141290	2.899459
H	4.897334	1.088817	-1.514978
H	3.718063	0.899562	-2.798527
H	5.060939	2.957353	-3.177238
H	4.588518	3.587461	-1.605856
H	3.385085	3.393537	-2.874762

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	1.787630
O2	C11	1.399607
O2	C18	1.403849
O3	C14	1.211666
N4	C8	1.464146
N4	C14	1.360626
N4	C5	1.424321
C5	C7	1.400041
C5	C6	1.402390
C6	C12	1.390519
C6	C9	1.509003
C7	C10	1.507252
C7	C13	1.391229
C8	H22	1.091370
C8	C11	1.511953
C8	H23	1.094687
C9	H24	1.088948
C9	C16	1.523407
C9	H25	1.096312
C10	H26	1.087744
C10	H27	1.092393
C10	C17	1.527731
C11	H28	1.098788
C11	H29	1.098684
C12	C15	1.384059
C12	H30	1.081696
C13	C15	1.382313
C13	H31	1.083596
C14	C19	1.520775
C15	H32	1.082313
C16	H35	1.089375
C16	H33	1.089530
C16	H34	1.089802
C17	H37	1.089784
C17	H36	1.089557
C17	H38	1.089465
C18	H39	1.100772
C18	H40	1.093622
C18	C20	1.521630
C19	H41	1.085555
C19	H42	1.086810
C20	H43	1.092885
C20	C21	1.522358
C20	H44	1.093943
C21	H46	1.091199
C21	H45	1.089334
C21	H47	1.091188

Total SCF energy

	Value	Units
Total Energy	-1328.96868492	Eh
Nuclear Repulsion	2008.30514421	Eh
Electronic Energy	-3337.27382913	Eh
One Electron Energy	-5807.64080964	Eh
Two Electron Energy	2470.36698052	Eh
Potential Energy	-2653.27442644	Eh
Kinetic Energy	1324.30574152	Eh
Virial Ratio	2.00352105
Dispersion correction	-0.028878601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.49948	-20.01655	0.48293
y	19.00971	-17.40259	1.60711
z	-11.84563	11.10046	-0.74517
μ [Debye]			4.66703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96868492	Eh
Final Single Point Energy	-1328.99756352
Nuclear Repulsion	2008.30514421	Eh
Dispersion correction	-0.028878601	Eh

Report data

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