metolachlor_CONF121_gas

Title:	metolachlor_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367449
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_CONF121_gas
Cl	0.937538	3.223144	0.800846
O	-2.715326	0.193195	-1.943384
O	-1.386942	1.414658	1.803833
N	-0.580974	-0.096688	0.325663
C	-1.939074	-0.666494	0.173446
C	0.556818	-0.781951	-0.198250
C	1.114637	-1.839351	0.527279
C	-2.902812	0.266885	-0.556775
C	1.092661	-0.384196	-1.429709
C	-1.931906	-2.044271	-0.473852
C	0.618790	-2.248912	1.890685
C	-0.450125	0.944892	1.195771
C	2.198625	-2.521929	-0.017818
C	2.181853	-1.085214	-1.932912
C	0.538250	0.787550	-2.181219
C	2.726586	-2.154147	-1.240673
C	1.574224	-1.830981	3.007298
C	0.940205	1.538067	1.388935
C	-3.564473	1.049385	-2.651272
H	-2.348701	-0.767031	1.183466
H	-3.922777	-0.055584	-0.293652
H	-2.796138	1.294626	-0.194247
H	-1.494633	-2.040036	-1.469858
H	-2.962330	-2.388538	-0.566859
H	-1.399631	-2.778417	0.127574
H	-0.368876	-1.836107	2.094647
H	0.501597	-3.335641	1.912718
H	2.629620	-3.353178	0.527926
H	2.606961	-0.787465	-2.883183
H	0.628614	1.712738	-1.609811
H	1.073897	0.930474	-3.118579
H	-0.517432	0.653450	-2.406772
H	3.567564	-2.695344	-1.654072
H	1.686879	-0.747574	3.052293
H	2.567862	-2.255543	2.863790
H	1.205466	-2.164018	3.977415
H	1.153508	1.568593	2.456319
H	1.741835	1.012024	0.880286
H	-4.623045	0.811907	-2.483435
H	-3.351923	0.930581	-3.712922
H	-3.411023	2.102044	-2.382476

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	1.784752
O2	C8	1.401166
O2	C19	1.398291
O3	C12	1.211629
N4	C5	1.480637
N4	C12	1.363488
N4	C6	1.427810
C5	H20	1.094551
C5	C10	1.522273
C5	C8	1.527485
C6	C9	1.400653
C6	C7	1.398445
C7	C13	1.392147
C7	C11	1.507475
C8	H22	1.095015
C8	H21	1.101612
C9	C15	1.498375
C9	C14	1.389597
C10	H23	1.087775
C10	H25	1.088118
C10	H24	1.090387
C11	C17	1.527856
C11	H26	1.089721
C11	H27	1.093252
C12	C18	1.523872
C13	H28	1.083775
C13	C16	1.381803
C14	H29	1.082768
C14	C16	1.385116
C15	H31	1.089031
C15	H30	1.091167
C15	H32	1.087806
C16	H33	1.082145
C17	H35	1.090029
C17	H36	1.089965
C17	H34	1.090177
C18	H37	1.088916
C18	H38	1.085383
C19	H41	1.097219
C19	H40	1.089217
C19	H39	1.097789

Total SCF energy

	Value	Units
Total Energy	-1250.33352957	Eh
Nuclear Repulsion	1715.32231390	Eh
Electronic Energy	-2965.65584346	Eh
One Electron Energy	-5118.14148346	Eh
Two Electron Energy	2152.48563999	Eh
Potential Energy	-2496.40217413	Eh
Kinetic Energy	1246.06864456	Eh
Virial Ratio	2.00342267
Dispersion correction	-0.024460758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.62536	7.87840	0.25304
y	-17.10760	15.84176	-1.26584
z	-4.33989	3.86806	-0.47183
μ [Debye]			3.49348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33352957	Eh
Final Single Point Energy	-1250.35799032
Nuclear Repulsion	1715.3223139	Eh
Dispersion correction	-0.024460758	Eh

Report data

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