metolachlor_CONF49_gas

Title:	metolachlor_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367425
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_CONF49_gas
Cl	0.411838	0.948395	2.567112
O	-2.780825	-0.163059	0.554110
O	-1.185698	2.417575	-0.157623
N	-0.269364	0.382458	-0.584120
C	-1.389547	-0.109673	-1.399411
C	0.942200	-0.367891	-0.654464
C	1.045949	-1.601076	0.003153
C	-2.768865	0.161605	-0.802383
C	2.001127	0.130489	-1.430741
C	-1.346867	0.391943	-2.838206
C	-0.068844	-2.154217	0.853107
C	-0.321556	1.591395	0.038748
C	2.220797	-2.331459	-0.152929
C	3.161066	-0.626196	-1.543002
C	1.944867	1.473688	-2.103879
C	3.269527	-1.854488	-0.916137
C	0.396973	-2.761701	2.172477
C	0.759328	1.870250	1.077245
C	-3.929127	0.274269	1.221136
H	-1.257805	-1.194476	-1.420853
H	-3.062238	1.203313	-0.965899
H	-3.481580	-0.463927	-1.364326
H	-1.432199	1.477442	-2.881848
H	-2.173189	-0.033545	-3.410039
H	-0.425043	0.089644	-3.334130
H	-0.793496	-1.373317	1.067626
H	-0.608796	-2.915588	0.279235
H	2.319197	-3.290504	0.338613
H	3.984257	-0.248556	-2.137030
H	2.183387	2.285141	-1.410959
H	2.676748	1.527712	-2.908842
H	0.969959	1.699805	-2.528761
H	4.173602	-2.439897	-1.021123
H	1.009616	-3.653223	2.037172
H	-0.464966	-3.054282	2.772014
H	0.975580	-2.040492	2.748592
H	1.764601	1.601362	0.763130
H	0.724421	2.927666	1.325578
H	-3.826338	0.003934	2.271053
H	-4.842395	-0.195399	0.832813
H	-4.050420	1.361794	1.154107

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	1.786133
O2	C19	1.398133
O2	C8	1.394856
O3	C12	1.211559
N4	C12	1.360962
N4	C5	1.470273
N4	C6	1.426835
C5	H20	1.092984
C5	C10	1.524326
C5	C8	1.527270
C6	C7	1.401417
C6	C9	1.404391
C7	C11	1.507034
C7	C13	1.392153
C8	H21	1.094514
C8	H22	1.102285
C9	C15	1.503484
C9	C14	1.389472
C10	H25	1.089534
C10	H23	1.089722
C10	H24	1.091257
C11	C17	1.525372
C11	H26	1.086712
C11	H27	1.095702
C12	C18	1.524646
C13	C16	1.381963
C13	H28	1.082157
C14	H29	1.083109
C14	C16	1.383266
C15	H30	1.093383
C15	H32	1.087244
C15	H31	1.089281
C16	H33	1.082163
C17	H34	1.090161
C17	H36	1.089420
C17	H35	1.089948
C18	H37	1.086988
C18	H38	1.086746
C19	H41	1.096319
C19	H39	1.089024
C19	H40	1.097926

Total SCF energy

	Value	Units
Total Energy	-1250.33228185	Eh
Nuclear Repulsion	1743.92120121	Eh
Electronic Energy	-2994.25348306	Eh
One Electron Energy	-5175.73194515	Eh
Two Electron Energy	2181.47846209	Eh
Potential Energy	-2496.40139288	Eh
Kinetic Energy	1246.06911103	Eh
Virial Ratio	2.00342130
Dispersion correction	-0.024747754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.77038	7.08586	0.31548
y	-7.35974	6.78630	-0.57344
z	-10.99631	10.20330	-0.79301
μ [Debye]			2.61350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33228185	Eh
Final Single Point Energy	-1250.35702961
Nuclear Repulsion	1743.92120121	Eh
Dispersion correction	-0.024747754	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License