myclobutanil_CONF15_water

Title:	myclobutanil_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207578
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF15_water
Cl	-2.060490	4.953399	0.538584
N	-0.747458	-2.956393	-0.576464
N	-0.291225	-3.382088	-1.759863
N	-0.226859	-5.041503	-0.250725
N	0.775338	-1.687810	2.465047
C	0.035595	-0.691573	0.163985
C	1.272273	-0.738341	-0.761158
C	-1.121867	-1.583515	-0.355877
C	2.401238	0.184129	-0.323970
C	-0.500857	0.727282	0.303995
C	3.618607	0.063313	-1.231529
C	0.444676	-1.222364	1.465152
C	-0.649344	1.360355	1.530910
C	-0.853231	1.422608	-0.851093
C	4.752209	0.982523	-0.804804
C	-1.129688	2.660210	1.611524
C	-1.335264	2.718165	-0.787260
C	-0.696841	-3.954709	0.308743
C	-1.467784	3.330009	0.449766
C	0.004812	-4.630322	-1.511692
H	0.948464	-0.484477	-1.773109
H	1.641746	-1.764836	-0.805210
H	-1.484329	-1.184859	-1.300632
H	-1.949117	-1.559126	0.351807
H	2.698278	-0.048289	0.704190
H	2.058339	1.222399	-0.318101
H	3.327457	0.292052	-2.260694
H	3.968367	-0.972981	-1.235580
H	-0.388559	0.858402	2.453327
H	-0.746483	0.968373	-1.827924
H	5.086173	0.755304	0.209228
H	4.442339	2.028945	-0.821813
H	5.615174	0.884725	-1.464238
H	-1.232697	3.136789	2.576372
H	-1.599064	3.241155	-1.695845
H	-1.030313	-3.853989	1.329463
H	0.398222	-5.277805	-2.279272

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	1.730487
N2	C8	1.440012
N2	N3	1.337833
N2	C18	1.335211
N3	C20	1.306643
N4	C20	1.346395
N4	C18	1.309583
N5	C12	1.151420
C6	C8	1.550979
C6	C7	1.545137
C6	C10	1.523330
C6	C12	1.463599
C7	C9	1.522053
C7	H21	1.092403
C7	H22	1.091853
C8	H24	1.088923
C8	H23	1.087597
C9	C11	1.523236
C9	H25	1.095155
C9	H26	1.093444
C10	C14	1.393511
C10	C13	1.388578
C11	C15	1.520557
C11	H27	1.093741
C11	H28	1.093734
C13	C16	1.388111
C13	H29	1.082044
C14	C17	1.383799
C14	H30	1.082554
C15	H31	1.091522
C15	H32	1.091470
C15	H33	1.090471
C16	C19	1.382976
C16	H34	1.081050
C17	C19	1.386416
C17	H35	1.081035
C18	H36	1.078526
C20	H37	1.078510

Solvation input


CPCM Dielectric	-0.03028022Eh
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	-1261.10567940	Eh
Nuclear Repulsion	1606.22826311	Eh
Electronic Energy	-2867.33394251	Eh
One Electron Energy	-4909.03334886	Eh
Two Electron Energy	2041.69940635	Eh
Potential Energy	-2518.04972846	Eh
Kinetic Energy	1256.94404906	Eh
Virial Ratio	2.00331091
Dispersion correction	-0.018583351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.20451	-23.89218	-0.68767
y	-8.28588	9.68179	1.39590
z	-8.35869	7.24007	-1.11862
μ [Debye]			4.87121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.1056794	Eh
Final Single Point Energy	-1261.12426275
CPCM Dielectric	-0.03028022	Eh
Nuclear Repulsion	1606.22826311	Eh
Dispersion correction	-0.018583351	Eh

Report data

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