myclobutanil_CONF40_water

Title:	myclobutanil_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436141
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF40_water
Cl	-2.752920	3.635046	0.345136
N	-0.785710	-2.483361	-0.634299
N	-0.734926	-3.536326	0.188223
N	-2.792798	-2.639345	0.184813
N	1.949262	-2.024493	1.722755
C	1.135338	-0.894570	-0.490331
C	2.393236	-0.493667	-1.303874
C	0.387160	-1.983999	-1.301415
C	3.099618	0.789090	-0.881354
C	0.196211	0.270885	-0.229438
C	3.602987	0.842886	0.555203
C	1.573831	-1.510651	0.763301
C	-0.194194	1.068218	-1.303765
C	-0.344991	0.532667	1.022286
C	4.413571	2.102094	0.822776
C	-1.098079	2.102458	-1.135845
C	-1.251308	1.567660	1.208133
C	-2.012420	-1.955752	-0.613825
C	-1.621539	2.344097	0.125535
C	-1.956838	-3.588371	0.648082
H	2.089237	-0.394651	-2.348514
H	3.090894	-1.333946	-1.276988
H	1.048550	-2.822744	-1.508647
H	0.087367	-1.559072	-2.257824
H	2.448904	1.648081	-1.065523
H	3.949228	0.912452	-1.558750
H	4.211323	-0.040513	0.769580
H	2.762655	0.813357	1.253990
H	0.201795	0.893117	-2.296132
H	-0.073808	-0.065149	1.882863
H	4.764336	2.138038	1.854608
H	3.817768	2.999996	0.647647
H	5.289692	2.157226	0.173958
H	-1.387207	2.710224	-1.982009
H	-1.660898	1.754518	2.191004
H	-2.295674	-1.099417	-1.205860
H	-2.263121	-4.353025	1.344441

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	C19	1.730548
N2	C18	1.335518
N2	N3	1.337108
N2	C8	1.438760
N3	C20	1.306617
N4	C20	1.346884
N4	C18	1.309241
N5	C12	1.151318
C6	C12	1.464044
C6	C8	1.550640
C6	C7	1.550768
C6	C10	1.519312
C7	C9	1.524127
C7	H22	1.092483
C7	H21	1.092471
C8	H23	1.088060
C8	H24	1.088649
C9	H26	1.093582
C9	H25	1.093258
C9	C11	1.523145
C10	C13	1.393677
C10	C14	1.388612
C11	C15	1.521265
C11	H28	1.093313
C11	H27	1.093812
C13	H29	1.082710
C13	C16	1.383784
C14	C17	1.388222
C14	H30	1.082366
C15	H32	1.091732
C15	H31	1.090415
C15	H33	1.091601
C16	H34	1.081188
C16	C19	1.386896
C17	H35	1.081071
C17	C19	1.382731
C18	H36	1.078911
C20	H37	1.078620

Solvation input


CPCM Dielectric	-0.03685484Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1261.10356563	Eh
Nuclear Repulsion	1664.60674325	Eh
Electronic Energy	-2925.71030888	Eh
One Electron Energy	-5026.13267140	Eh
Two Electron Energy	2100.42236252	Eh
Potential Energy	-2518.05045640	Eh
Kinetic Energy	1256.94689077	Eh
Virial Ratio	2.00330696
Dispersion correction	-0.020766998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.37662	-27.37770	0.99892
y	-0.74504	2.05726	1.31222
z	-5.60007	2.72566	-2.87441
μ [Debye]			8.42328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10356563	Eh
Final Single Point Energy	-1261.12433263
CPCM Dielectric	-0.03685484	Eh
Nuclear Repulsion	1664.60674325	Eh
Dispersion correction	-0.020766998	Eh

Report data

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