metolachlor_CONF37_gas

Title:	metolachlor_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367428
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_CONF37_gas
Cl	1.714120	1.514889	2.596166
O	-2.837903	0.458166	-1.973328
O	-1.405562	1.821567	1.634375
N	-0.594109	0.280874	0.186116
C	-1.926542	-0.357023	0.108068
C	0.568534	-0.366182	-0.335463
C	1.221270	-1.345428	0.422520
C	-2.977299	0.513668	-0.579662
C	1.046491	0.018833	-1.595126
C	-1.876676	-1.734356	-0.536483
C	0.755484	-1.764476	1.795553
C	-0.475638	1.364775	1.004987
C	2.365922	-1.933573	-0.111035
C	2.189040	-0.595886	-2.089620
C	0.376156	1.103440	-2.383742
C	2.845893	-1.567889	-1.353646
C	0.627138	-3.274090	1.980610
C	0.891256	2.029918	1.097728
C	-3.796411	1.220996	-2.646124
H	-2.280803	-0.474234	1.137411
H	-3.961445	0.120570	-0.279894
H	-2.929552	1.545363	-0.217447
H	-1.277133	-2.434118	0.040174
H	-1.486229	-1.711209	-1.551593
H	-2.889606	-2.135545	-0.580276
H	1.462471	-1.375427	2.531525
H	-0.196470	-1.294199	2.039110
H	2.896608	-2.682882	0.462700
H	2.571444	-0.303169	-3.059506
H	0.413157	2.064836	-1.865729
H	0.867871	1.238446	-3.346122
H	-0.674498	0.885880	-2.561366
H	3.739223	-2.034743	-1.747518
H	1.581483	-3.787321	1.868016
H	-0.065322	-3.715191	1.263813
H	0.257642	-3.500019	2.980755
H	1.559882	1.813617	0.270075
H	0.733746	3.103654	1.170424
H	-4.816364	0.862108	-2.457213
H	-3.599137	1.142377	-3.714570
H	-3.758128	2.280995	-2.364412

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	1.785407
O2	C8	1.401719
O2	C19	1.397606
O3	C12	1.212249
N4	C5	1.479318
N4	C12	1.363608
N4	C6	1.429148
C5	H20	1.094891
C5	C10	1.521505
C5	C8	1.528125
C6	C9	1.401225
C6	C7	1.399830
C7	C13	1.393134
C7	C11	1.509231
C8	H22	1.094474
C8	H21	1.101331
C9	C15	1.499212
C9	C14	1.388460
C10	H24	1.087857
C10	H23	1.087038
C10	H25	1.090366
C11	H26	1.092174
C11	C17	1.526320
C11	H27	1.089356
C12	C18	1.522963
C13	H28	1.082711
C13	C16	1.381369
C14	C16	1.384884
C14	H29	1.082864
C15	H31	1.089121
C15	H30	1.092698
C15	H32	1.087546
C16	H33	1.082186
C17	H36	1.089890
C17	H34	1.089430
C17	H35	1.089894
C18	H37	1.085752
C18	H38	1.087659
C19	H41	1.097463
C19	H40	1.089346
C19	H39	1.097630

Total SCF energy

	Value	Units
Total Energy	-1250.33307558	Eh
Nuclear Repulsion	1719.81388000	Eh
Electronic Energy	-2970.14695558	Eh
One Electron Energy	-5127.20916949	Eh
Two Electron Energy	2157.06221392	Eh
Potential Energy	-2496.40466911	Eh
Kinetic Energy	1246.07159353	Eh
Virial Ratio	2.00341993
Dispersion correction	-0.024514727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.12059	13.09499	-0.02560
y	-11.97211	11.42906	-0.54304
z	-13.97370	12.82743	-1.14627
μ [Debye]			3.22466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33307558	Eh
Final Single Point Energy	-1250.35759031
Nuclear Repulsion	1719.81388	Eh
Dispersion correction	-0.024514727	Eh

Report data

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