dimethirimol_CONF7_water

Title:	dimethirimol_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380660
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
dimethirimol_CONF7_water
O	-0.551365	2.555499	0.364801
N	1.231491	1.226935	0.006199
N	1.196403	-1.077775	0.295581
N	3.133934	-0.016763	-0.396309
C	-2.270682	0.331892	0.985472
C	-3.148537	0.648826	-0.232739
C	-0.810353	0.210622	0.657841
C	-3.222734	-0.468258	-1.269688
C	-0.108327	-0.973850	0.628021
C	-0.098954	1.408042	0.349477
C	1.845469	0.017605	-0.025568
C	-4.099312	-1.638419	-0.845004
C	-0.766257	-2.273427	0.979559
C	3.889454	-1.252155	-0.412421
C	3.849884	1.195511	-0.741551
H	-2.628039	-0.580148	1.466204
H	-2.410704	1.125445	1.724138
H	-2.778174	1.560836	-0.704216
H	-4.159908	0.879921	0.116649
H	-3.615399	-0.058784	-2.204249
H	-2.213166	-0.821632	-1.503277
H	1.741599	2.068547	-0.227448
H	-5.135705	-1.321735	-0.712793
H	-3.773843	-2.080321	0.098252
H	-4.091918	-2.431944	-1.593457
H	-1.214251	-2.239444	1.973428
H	-0.044099	-3.085466	0.959898
H	-1.565474	-2.515836	0.278026
H	4.721334	-1.198548	0.290915
H	3.257693	-2.087675	-0.137271
H	4.292967	-1.435271	-1.408569
H	3.918517	1.889939	0.098681
H	4.863696	0.930690	-1.025704
H	3.400370	1.710026	-1.593319

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	C10	1.233519
N2	C11	1.356635
N2	H22	1.011490
N2	C10	1.385902
N3	C11	1.313119
N3	C9	1.350421
N4	C11	1.341183
N4	C14	1.448193
N4	C15	1.449615
C5	H16	1.091157
C5	C7	1.501536
C5	H17	1.093142
C5	C6	1.534638
C6	H19	1.094691
C6	H18	1.091431
C6	C8	1.525990
C7	C10	1.426531
C7	C9	1.377209
C8	H20	1.093279
C8	H21	1.094835
C8	C12	1.522505
C9	C13	1.498450
C12	H24	1.091302
C12	H25	1.090834
C12	H23	1.091732
C13	H26	1.090701
C13	H28	1.090715
C13	H27	1.086879
C14	H29	1.090678
C14	H31	1.090259
C14	H30	1.083016
C15	H33	1.085674
C15	H34	1.091924
C15	H32	1.092214

Solvation input


CPCM Dielectric	-0.03394119Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-670.20519686	Eh
Nuclear Repulsion	1048.73133371	Eh
Electronic Energy	-1718.93653057	Eh
One Electron Energy	-2990.28522386	Eh
Two Electron Energy	1271.34869328	Eh
Potential Energy	-1337.35884190	Eh
Kinetic Energy	667.15364504	Eh
Virial Ratio	2.00457399
Dispersion correction	-0.014372992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.14443	9.75601	2.61157
y	-9.00397	7.89101	-1.11296
z	-3.95276	3.28801	-0.66475
μ [Debye]			7.41094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.20519686	Eh
Final Single Point Energy	-670.21956985
CPCM Dielectric	-0.03394119	Eh
Nuclear Repulsion	1048.73133371	Eh
Dispersion correction	-0.014372992	Eh

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