metolachlor_CONF38_gas

Title:	metolachlor_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367427
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_CONF38_gas
Cl	1.313254	2.840105	0.729587
O	-2.656467	0.607041	-1.795131
O	-1.445031	1.266714	2.133854
N	-0.544851	0.059501	0.442964
C	-1.871363	-0.537071	0.175646
C	0.643241	-0.520229	-0.097317
C	1.287575	-1.543429	0.615020
C	-2.868536	0.452611	-0.421083
C	1.151313	-0.058242	-1.316185
C	-1.781306	-1.799291	-0.667972
C	0.769978	-2.066390	1.934144
C	-0.473104	0.933124	1.488626
C	2.465757	-2.072841	0.100743
C	2.328688	-0.622499	-1.797380
C	0.467326	0.996165	-2.130608
C	2.985583	-1.616930	-1.097268
C	0.585802	-3.582073	1.967597
C	0.891504	1.508870	1.843352
C	-3.500160	1.559303	-2.371458
H	-2.291056	-0.813537	1.148683
H	-3.876500	0.049661	-0.231021
H	-2.814966	1.413971	0.101275
H	-1.346423	-1.623202	-1.649368
H	-2.787481	-2.191884	-0.817667
H	-1.199540	-2.575488	-0.175144
H	1.467273	-1.778626	2.727833
H	-0.178893	-1.598295	2.193336
H	2.987467	-2.848519	0.647839
H	2.737528	-0.264939	-2.734322
H	-0.038165	1.736100	-1.518310
H	1.190205	1.513695	-2.759869
H	-0.284672	0.552382	-2.782167
H	3.906613	-2.034401	-1.482711
H	1.524061	-4.115834	1.819881
H	-0.104472	-3.914906	1.192601
H	0.181038	-3.894798	2.929998
H	0.822604	1.928670	2.843176
H	1.701801	0.785496	1.804047
H	-3.257625	1.625734	-3.431501
H	-3.370760	2.553462	-1.924967
H	-4.559929	1.287198	-2.278036

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	1.786206
O2	C8	1.398867
O2	C19	1.396701
O3	C12	1.213360
N4	C5	1.478848
N4	C12	1.364468
N4	C6	1.428129
C5	C8	1.526404
C5	H20	1.095161
C5	C10	1.520855
C6	C9	1.399003
C6	C7	1.403399
C7	C13	1.390277
C7	C11	1.510458
C8	H22	1.095418
C8	H21	1.102036
C9	C14	1.391455
C9	C15	1.497631
C10	H23	1.087782
C10	H25	1.088032
C10	H24	1.090379
C11	H26	1.094975
C11	C17	1.527198
C11	H27	1.089334
C12	C18	1.522980
C13	C16	1.383222
C13	H28	1.083131
C14	H29	1.082986
C14	C16	1.382230
C15	H30	1.085327
C15	H31	1.089202
C15	H32	1.089483
C16	H33	1.082194
C17	H34	1.089519
C17	H36	1.089884
C17	H35	1.089897
C18	H37	1.086567
C18	H38	1.086920
C19	H40	1.097475
C19	H39	1.089462
C19	H41	1.098125

Total SCF energy

	Value	Units
Total Energy	-1250.33257686	Eh
Nuclear Repulsion	1726.81135491	Eh
Electronic Energy	-2977.14393177	Eh
One Electron Energy	-5141.26132615	Eh
Two Electron Energy	2164.11739438	Eh
Potential Energy	-2496.40856786	Eh
Kinetic Energy	1246.07599100	Eh
Virial Ratio	2.00341599
Dispersion correction	-0.024883371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.87017	11.08864	0.21847
y	-17.75769	16.76086	-0.99683
z	-5.87939	5.48782	-0.39157
μ [Debye]			2.77827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33257686	Eh
Final Single Point Energy	-1250.35746023
Nuclear Repulsion	1726.81135491	Eh
Dispersion correction	-0.024883371	Eh

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