pendimethalin_CONF20_water

Title:	pendimethalin_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378358
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_CONF20_water
O	0.249010	2.537904	-1.429042
O	0.506748	2.878968	0.666638
O	0.184528	-2.838369	-1.211285
O	-1.551776	-3.494373	-0.175397
N	1.026718	-0.332224	-0.910292
N	0.076558	2.248170	-0.269735
N	-0.814725	-2.608403	-0.550007
C	2.262716	0.264220	-0.376860
C	3.412678	-0.321340	-1.194740
C	2.404742	0.038844	1.130711
C	-0.219926	-0.186294	-0.391207
C	-0.732334	1.068569	0.010057
C	-1.135474	-1.253162	-0.206387
C	-1.979010	1.294785	0.568157
C	4.770521	0.234295	-0.800040
C	2.563285	-1.416668	1.541371
C	-2.831469	0.190595	0.759103
C	-2.396466	-1.046495	0.353428
C	-2.474309	2.655632	0.946348
C	-4.190113	0.354741	1.367672
H	2.286612	1.337799	-0.567640
H	3.419071	-1.411741	-1.103689
H	3.226232	-0.101727	-2.248656
H	1.539028	0.466509	1.643356
H	3.261476	0.619255	1.480985
H	1.185749	-1.270768	-1.245397
H	5.060296	-0.061008	0.208935
H	5.542380	-0.129734	-1.478102
H	4.782872	1.324839	-0.843707
H	2.574381	-1.505747	2.627779
H	1.744489	-2.038042	1.174943
H	3.494852	-1.847590	1.172548
H	-3.059335	-1.890750	0.477558
H	-1.931743	3.482956	0.498559
H	-3.517321	2.765844	0.654053
H	-2.432139	2.779229	2.030332
H	-4.667247	-0.613444	1.507675
H	-4.137727	0.844461	2.341208
H	-4.847196	0.959479	0.739974

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	1.207343
O2	N6	1.208207
O3	N7	1.220115
O4	N7	1.211825
N5	H26	1.009183
N5	C8	1.472408
N5	C11	1.358258
N6	C12	1.457412
N7	C13	1.434445
C8	H21	1.090660
C8	C10	1.530927
C8	C9	1.527816
C9	H23	1.092580
C9	H22	1.094215
C9	C15	1.519295
C10	H25	1.092503
C10	H24	1.093235
C10	C16	1.520622
C11	C13	1.417954
C11	C12	1.413597
C12	C14	1.384504
C13	C18	1.395064
C14	C19	1.496748
C14	C17	1.407971
C15	H27	1.090506
C15	H29	1.091488
C15	H28	1.089978
C16	H30	1.090110
C16	H31	1.091239
C16	H32	1.090661
C17	C20	1.497736
C17	C18	1.372659
C18	H33	1.080542
C19	H35	1.088787
C19	H36	1.091822
C19	H34	1.085982
C20	H39	1.091545
C20	H38	1.091028
C20	H37	1.088412

Solvation input


CPCM Dielectric	-0.02675538Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-971.90280120	Eh
Nuclear Repulsion	1702.17540024	Eh
Electronic Energy	-2674.07820143	Eh
One Electron Energy	-4703.79331369	Eh
Two Electron Energy	2029.71511225	Eh
Potential Energy	-1939.80810820	Eh
Kinetic Energy	967.90530700	Eh
Virial Ratio	2.00413005
Dispersion correction	-0.020827469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.59563	-13.52481	-0.92918
y	3.33962	-2.44785	0.89177
z	8.78300	-7.53077	1.25223
μ [Debye]			4.56584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-971.9028012	Eh
Final Single Point Energy	-971.92362867
CPCM Dielectric	-0.02675538	Eh
Nuclear Repulsion	1702.17540024	Eh
Dispersion correction	-0.020827469	Eh

Report data

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