metolachlor_CONF56_gas

Title:	metolachlor_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367421
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_CONF56_gas
Cl	1.442932	1.533426	2.513675
O	-2.326250	-1.330106	-1.006899
O	-0.557087	3.155469	0.295512
N	-0.481472	0.948944	-0.211193
C	-1.876636	1.012062	-0.698977
C	0.334180	-0.195584	-0.460443
C	0.344487	-1.274114	0.430252
C	-2.203804	-0.107371	-1.672612
C	1.112944	-0.205206	-1.626344
C	-2.885209	1.079609	0.442294
C	-0.491937	-1.286664	1.681831
C	0.053850	2.109084	0.263918
C	1.141419	-2.371382	0.113091
C	1.892737	-1.320766	-1.904984
C	1.155592	0.979580	-2.549413
C	1.903315	-2.401474	-1.040764
C	0.175564	-1.937301	2.887324
C	1.476764	2.053979	0.804122
C	-2.096401	-2.442027	-1.823446
H	-1.964302	1.940361	-1.272198
H	-3.147438	0.159020	-2.172025
H	-1.442840	-0.160205	-2.462748
H	-2.889097	0.170732	1.038863
H	-3.888623	1.215694	0.035770
H	-2.677605	1.926243	1.092068
H	-0.765631	-0.266370	1.943818
H	-1.431818	-1.798391	1.458292
H	1.167788	-3.221954	0.781049
H	2.496122	-1.338733	-2.804191
H	1.760687	1.791866	-2.137861
H	1.602098	0.708421	-3.505033
H	0.170661	1.399354	-2.752675
H	2.510772	-3.268643	-1.264948
H	1.137454	-1.472902	3.101968
H	0.339795	-3.006769	2.754759
H	-0.454056	-1.821601	3.769224
H	2.136942	1.372331	0.274490
H	1.885757	3.060490	0.777860
H	-2.816207	-2.511663	-2.649195
H	-2.199419	-3.334032	-1.207064
H	-1.084748	-2.433208	-2.247832

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	1.787370
O2	C8	1.397586
O2	C19	1.398552
O3	C12	1.212091
N4	C12	1.363167
N4	C5	1.479324
N4	C6	1.427361
C5	C8	1.519255
C5	H20	1.094535
C5	C10	1.524559
C6	C9	1.402102
C6	C7	1.398810
C7	C13	1.392727
C7	C11	1.505395
C8	H21	1.100374
C8	H22	1.098259
C9	C15	1.502529
C9	C14	1.389313
C10	H24	1.091156
C10	H25	1.087242
C10	H23	1.087183
C11	H26	1.088368
C11	H27	1.093257
C11	C17	1.523844
C12	C18	1.523004
C13	C16	1.383030
C13	H28	1.081821
C14	C16	1.383806
C14	H29	1.083037
C15	H31	1.089084
C15	H32	1.089777
C15	H30	1.093309
C16	H33	1.082241
C17	H34	1.089482
C17	H35	1.090095
C17	H36	1.089750
C18	H38	1.086752
C18	H37	1.086733
C19	H41	1.097098
C19	H39	1.097648
C19	H40	1.089134

Total SCF energy

	Value	Units
Total Energy	-1250.33238438	Eh
Nuclear Repulsion	1760.40237176	Eh
Electronic Energy	-3010.73475614	Eh
One Electron Energy	-5208.30425001	Eh
Two Electron Energy	2197.56949387	Eh
Potential Energy	-2496.41402900	Eh
Kinetic Energy	1246.08164461	Eh
Virial Ratio	2.00341129
Dispersion correction	-0.026707392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.20217	10.48060	0.27843
y	-12.93225	11.70511	-1.22714
z	-10.73813	9.47291	-1.26522
μ [Debye]			4.53566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33238438	Eh
Final Single Point Energy	-1250.35909178
Nuclear Repulsion	1760.40237176	Eh
Dispersion correction	-0.026707392	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License