metolachlor_CONF152_gas

Title:	metolachlor_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367437
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
metolachlor_CONF152_gas
Cl	1.625652	1.778279	2.427249
O	-3.853103	0.100475	-1.372698
O	-1.259157	2.048607	0.996461
N	-0.414605	0.259416	-0.106500
C	-1.774002	-0.284294	-0.302405
C	0.734095	-0.517434	-0.443119
C	1.262651	-1.416673	0.492866
C	-2.519567	0.525430	-1.365783
C	1.306556	-0.370117	-1.712655
C	-1.768680	-1.759848	-0.667992
C	0.653995	-1.605794	1.861572
C	-0.303891	1.443004	0.564601
C	2.367280	-2.176916	0.118494
C	2.413902	-1.142056	-2.040549
C	0.762368	0.597946	-2.722812
C	2.937401	-2.046394	-1.133917
C	1.662666	-1.825755	2.983589
C	1.094834	2.019022	0.740715
C	-4.636378	0.770278	-2.315577
H	-2.311530	-0.157065	0.641284
H	-2.454690	1.597734	-1.146773
H	-2.053499	0.360283	-2.349296
H	-1.245308	-1.953517	-1.605246
H	-2.798322	-2.090339	-0.787435
H	-1.315232	-2.378412	0.103151
H	0.028487	-0.752265	2.118536
H	-0.024624	-2.464450	1.826646
H	2.792209	-2.883245	0.818913
H	2.869453	-1.029980	-3.016640
H	1.516581	0.836493	-3.471740
H	-0.094079	0.177411	-3.253260
H	0.428978	1.534230	-2.276966
H	3.796995	-2.646505	-1.401735
H	1.149874	-1.846531	3.944812
H	2.397401	-1.022713	3.014120
H	2.196680	-2.770941	2.886991
H	1.852166	1.587511	0.093229
H	1.038465	3.092089	0.570723
H	-5.653965	0.389259	-2.237451
H	-4.284310	0.604010	-3.342409
H	-4.660565	1.853659	-2.142216

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	C18	1.784411
O2	C8	1.399626
O2	C19	1.396845
O3	C12	1.210699
N4	C12	1.365106
N4	C5	1.477146
N4	C6	1.426997
C5	H20	1.093468
C5	C10	1.520178
C5	C8	1.530455
C6	C9	1.400405
C6	C7	1.401453
C7	C13	1.392239
C7	C11	1.509829
C8	H21	1.096362
C8	H22	1.100814
C9	C15	1.501234
C9	C14	1.389107
C10	H23	1.090812
C10	H24	1.087958
C10	H25	1.087611
C11	C17	1.524704
C11	H27	1.095004
C11	H26	1.088946
C12	C18	1.522907
C13	H28	1.081689
C13	C16	1.382247
C14	H29	1.082978
C14	C16	1.383423
C15	H32	1.089291
C15	H30	1.089328
C15	H31	1.091662
C16	H33	1.082017
C17	H36	1.089898
C17	H34	1.089650
C17	H35	1.088873
C18	H37	1.085814
C18	H38	1.087910
C19	H41	1.097430
C19	H40	1.098172
C19	H39	1.089386

Total SCF energy

	Value	Units
Total Energy	-1250.33234282	Eh
Nuclear Repulsion	1701.68622978	Eh
Electronic Energy	-2952.01857260	Eh
One Electron Energy	-5090.68193018	Eh
Two Electron Energy	2138.66335759	Eh
Potential Energy	-2496.40624151	Eh
Kinetic Energy	1246.07389869	Eh
Virial Ratio	2.00341749
Dispersion correction	-0.024035579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.58732	10.21401	0.62669
y	-11.52778	10.81067	-0.71711
z	-13.32755	11.93638	-1.39117
μ [Debye]			4.28529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33234282	Eh
Final Single Point Energy	-1250.3563784
Nuclear Repulsion	1701.68622978	Eh
Dispersion correction	-0.024035579	Eh

Report data

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