pendimethalin_CONF7_gas

Title:	pendimethalin_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378375
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H19N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
pendimethalin_CONF7_gas
O	0.489983	2.577935	-1.083250
O	0.557340	2.765729	1.052495
O	0.278624	-2.853991	-1.081507
O	-1.603707	-3.470722	-0.300684
N	1.147518	-0.403465	-0.608399
N	0.210590	2.219685	0.032357
N	-0.791109	-2.615168	-0.547674
C	2.355678	0.186888	-0.031991
C	3.546544	-0.351966	-0.821628
C	2.464788	-0.079454	1.473724
C	-0.139031	-0.208513	-0.232518
C	-0.653493	1.048821	0.153977
C	-1.106295	-1.247378	-0.196702
C	-1.953139	1.298768	0.559349
C	3.539435	0.065724	-2.285799
C	2.572752	-1.547322	1.860750
C	-2.861561	0.228984	0.599888
C	-2.415789	-1.011533	0.207502
C	-2.399558	2.682375	0.935360
C	-4.285611	0.412483	1.037975
H	2.371205	1.265709	-0.186587
H	4.455016	0.016673	-0.338895
H	3.588301	-1.443179	-0.745513
H	1.604870	0.368855	1.977957
H	3.335975	0.467465	1.844811
H	1.293699	-1.333617	-0.971916
H	4.439062	-0.282999	-2.792267
H	2.682248	-0.340808	-2.821629
H	3.499971	1.150979	-2.385994
H	3.494843	-2.001733	1.498455
H	2.564870	-1.657748	2.944627
H	1.741162	-2.136332	1.471997
H	-3.103532	-1.844538	0.221288
H	-3.479051	2.776493	0.854412
H	-2.124119	2.911882	1.965933
H	-1.968393	3.456551	0.302072
H	-4.353203	0.860726	2.030056
H	-4.847621	1.050751	0.353325
H	-4.800769	-0.545526	1.079415

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	N6	1.204567
O2	N6	1.207924
O3	N7	1.219157
O4	N7	1.205526
N5	H26	1.009305
N5	C8	1.463015
N5	C11	1.354438
N6	C12	1.460258
N7	C13	1.446849
C8	C10	1.532978
C8	H21	1.089952
C8	C9	1.527106
C9	H23	1.094661
C9	C15	1.522600
C9	H22	1.092816
C10	H25	1.093523
C10	H24	1.093019
C10	C16	1.521868
C11	C13	1.419902
C11	C12	1.412423
C12	C14	1.384153
C13	C18	1.390604
C14	C19	1.501680
C14	C17	1.404034
C15	H27	1.089700
C15	H29	1.090585
C15	H28	1.089565
C16	H30	1.089954
C16	H31	1.089516
C16	H32	1.090690
C17	C20	1.501170
C17	C18	1.375341
C18	H33	1.080314
C19	H35	1.091156
C19	H34	1.086608
C19	H36	1.089176
C20	H37	1.090741
C20	H38	1.091782
C20	H39	1.088525

Total SCF energy

	Value	Units
Total Energy	-971.89783233	Eh
Nuclear Repulsion	1705.90706960	Eh
Electronic Energy	-2677.80490192	Eh
One Electron Energy	-4711.36265035	Eh
Two Electron Energy	2033.55774843	Eh
Potential Energy	-1939.83250587	Eh
Kinetic Energy	967.93467354	Eh
Virial Ratio	2.00409445
Dispersion correction	-0.020829369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.88215	-10.46807	-0.58592
y	2.95695	-2.37069	0.58626
z	5.42921	-4.74120	0.68801
μ [Debye]			2.73801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-971.89783233	Eh
Final Single Point Energy	-971.9186617
Nuclear Repulsion	1705.9070696	Eh
Dispersion correction	-0.020829369	Eh

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