pendimethalin_CONF11_gas

Title:	pendimethalin_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378381
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_CONF11_gas
O	0.630294	2.842831	0.484006
O	0.741913	1.539159	2.181864
O	0.079103	-3.123111	-0.459334
O	-1.886012	-3.196106	-1.276067
N	1.104133	-0.802613	0.254448
N	0.341002	1.835394	1.085422
N	-0.995394	-2.607022	-0.715877
C	2.341929	-0.074038	-0.010429
C	2.937042	-0.563728	-1.334241
C	3.308145	-0.246038	1.163217
C	-0.174693	-0.387424	0.131041
C	-0.609359	0.919735	0.456457
C	-1.220550	-1.232117	-0.328751
C	-1.905677	1.390499	0.330223
C	2.042536	-0.314992	-2.539018
C	4.493563	0.707438	1.117332
C	-2.893415	0.519508	-0.159240
C	-2.525287	-0.770010	-0.461922
C	-2.271585	2.791969	0.727962
C	-4.320215	0.952436	-0.335061
H	2.129092	0.985840	-0.144389
H	3.894344	-0.060311	-1.487147
H	3.168873	-1.630998	-1.251676
H	3.661464	-1.282241	1.184447
H	2.758012	-0.090915	2.091286
H	1.195835	-1.801125	0.133408
H	1.117027	-0.888232	-2.487939
H	1.775138	0.739693	-2.624063
H	2.545945	-0.601274	-3.462030
H	4.159197	1.746091	1.100825
H	5.120789	0.582387	1.999359
H	5.128911	0.546847	0.246218
H	-3.274816	-1.457412	-0.826272
H	-2.011746	3.499762	-0.059923
H	-3.339287	2.877015	0.908194
H	-1.772471	3.120532	1.638210
H	-4.907205	0.159028	-0.794245
H	-4.797409	1.195263	0.616342
H	-4.405884	1.831334	-0.975456

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	1.208437
O2	N6	1.204438
O3	N7	1.219306
O4	N7	1.205833
N5	H26	1.009993
N5	C8	1.460521
N5	C11	1.350188
N6	C12	1.461921
N7	C13	1.446003
C8	H21	1.089305
C8	C10	1.529903
C8	C9	1.531807
C9	H23	1.095275
C9	C15	1.521019
C9	H22	1.092353
C10	H25	1.089964
C10	H24	1.094989
C10	C16	1.521985
C11	C12	1.415449
C11	C13	1.420821
C12	C14	1.384917
C13	C18	1.390545
C14	C19	1.502066
C14	C17	1.404929
C15	H29	1.089646
C15	H27	1.089853
C15	H28	1.091373
C16	H32	1.090090
C16	H31	1.089505
C16	H30	1.091271
C17	C18	1.374770
C17	C20	1.501365
C18	H33	1.080308
C19	H36	1.088862
C19	H35	1.086142
C19	H34	1.090527
C20	H38	1.091717
C20	H39	1.090828
C20	H37	1.088533

Total SCF energy

	Value	Units
Total Energy	-971.89747409	Eh
Nuclear Repulsion	1698.17088998	Eh
Electronic Energy	-2670.06836407	Eh
One Electron Energy	-4695.91476285	Eh
Two Electron Energy	2025.84639878	Eh
Potential Energy	-1939.83207103	Eh
Kinetic Energy	967.93459694	Eh
Virial Ratio	2.00409416
Dispersion correction	-0.020514633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.26317	-11.78071	-0.51754
y	8.79354	-7.91521	0.87833
z	-4.20311	3.97903	-0.22408
μ [Debye]			2.65313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-971.89747409	Eh
Final Single Point Energy	-971.91798872
Nuclear Repulsion	1698.17088998	Eh
Dispersion correction	-0.020514633	Eh

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