metolachlor_CONF127_gas

Title:	metolachlor_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367446
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_CONF127_gas
Cl	1.012372	2.952180	2.350663
O	-3.720624	0.310718	-1.606442
O	-1.319200	1.575643	1.359271
N	-0.355669	0.100753	-0.061756
C	-1.680743	-0.396023	-0.478382
C	0.838416	-0.570352	-0.456196
C	1.340149	-1.612768	0.334221
C	-2.367415	0.615242	-1.410202
C	1.493244	-0.172379	-1.628574
C	-1.613396	-1.762006	-1.138767
C	0.674375	-2.041313	1.619664
C	-0.322537	1.087320	0.885341
C	2.511411	-2.245877	-0.070971
C	2.656674	-0.834922	-2.000674
C	0.972035	0.943900	-2.484568
C	3.163171	-1.866568	-1.229680
C	0.468905	-3.548321	1.746605
C	1.078731	1.532467	1.300429
C	-4.567022	0.778278	-0.589674
H	-2.281867	-0.485908	0.431415
H	-2.243869	1.633362	-1.023595
H	-1.893012	0.575856	-2.394271
H	-2.621265	-2.050888	-1.432960
H	-1.232801	-2.531675	-0.469157
H	-0.993556	-1.762428	-2.036554
H	1.281721	-1.696421	2.463179
H	-0.290030	-1.547130	1.732387
H	2.922591	-3.046384	0.530767
H	3.173351	-0.532885	-2.903241
H	0.176544	0.598562	-3.147785
H	0.560718	1.765873	-1.900130
H	1.762030	1.345464	-3.117467
H	4.073067	-2.370023	-1.528859
H	1.410449	-4.095908	1.765826
H	-0.121038	-3.940485	0.918103
H	-0.058854	-3.781082	2.671023
H	1.591316	0.734916	1.838487
H	1.689615	1.774394	0.431288
H	-4.493312	1.864450	-0.462489
H	-4.367834	0.319633	0.384947
H	-5.588747	0.533379	-0.877069

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	1.767196
O2	C19	1.403146
O2	C8	1.400864
O3	C12	1.206817
N4	C5	1.475190
N4	C12	1.367993
N4	C6	1.425414
C5	C10	1.518734
C5	H20	1.094148
C5	C8	1.537031
C6	C9	1.400590
C6	C7	1.401116
C7	C13	1.391712
C7	C11	1.509725
C8	H21	1.096037
C8	H22	1.093161
C9	C15	1.500154
C9	C14	1.389601
C10	H25	1.090974
C10	H24	1.088862
C10	H23	1.088945
C11	H26	1.095143
C11	C17	1.526239
C11	H27	1.089495
C12	C18	1.527745
C13	H28	1.082575
C13	C16	1.382488
C14	C16	1.383931
C14	H29	1.082963
C15	H30	1.091751
C15	H32	1.088994
C15	H31	1.089215
C16	H33	1.082075
C17	H34	1.089370
C17	H35	1.090065
C17	H36	1.089613
C18	H37	1.090109
C18	H38	1.089548
C19	H39	1.096074
C19	H40	1.095407
C19	H41	1.089263

Total SCF energy

	Value	Units
Total Energy	-1250.33177610	Eh
Nuclear Repulsion	1687.49688503	Eh
Electronic Energy	-2937.82866113	Eh
One Electron Energy	-5062.08635720	Eh
Two Electron Energy	2124.25769607	Eh
Potential Energy	-2496.40683568	Eh
Kinetic Energy	1246.07505958	Eh
Virial Ratio	2.00341610
Dispersion correction	-0.023784312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.40980	9.31845	0.90865
y	-19.47419	18.16781	-1.30637
z	-10.99051	10.27727	-0.71324
μ [Debye]			4.43249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.3317761	Eh
Final Single Point Energy	-1250.35556041
Nuclear Repulsion	1687.49688503	Eh
Dispersion correction	-0.023784312	Eh

Report data

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