myclobutanil_CONF74_water

Title:	myclobutanil_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436135
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_CONF74_water
Cl	-2.540549	3.662447	0.365417
N	-0.760248	-2.417569	-0.751117
N	-0.918637	-3.448168	0.085856
N	-2.886490	-2.441433	-0.301711
N	1.705243	-2.246339	2.014885
C	1.234312	-1.005268	-0.237020
C	2.615004	-0.656572	-0.849287
C	0.542213	-2.005375	-1.199827
C	3.614936	0.052767	0.060147
C	0.319255	0.194560	-0.032906
C	3.290660	1.482980	0.481934
C	1.474966	-1.693897	1.031482
C	-0.335505	0.441462	1.167439
C	0.058008	1.032800	-1.114280
C	3.256690	2.472400	-0.672594
C	-1.213506	1.507482	1.299246
C	-0.816925	2.099279	-1.000721
C	-1.938281	-1.823681	-0.960211
C	-1.446470	2.330586	0.212138
C	-2.203831	-3.422684	0.320019
H	2.443371	-0.082562	-1.761439
H	3.066133	-1.597451	-1.172809
H	1.157361	-2.893457	-1.328058
H	0.440302	-1.535258	-2.176752
H	4.569880	0.057862	-0.473104
H	3.786321	-0.557018	0.951253
H	4.058712	1.798998	1.192502
H	2.348174	1.519844	1.032791
H	-0.172025	-0.189403	2.031408
H	0.529712	0.866208	-2.074322
H	4.210590	2.487948	-1.203638
H	3.061832	3.484676	-0.316393
H	2.480574	2.235303	-1.400681
H	-1.709006	1.683554	2.243889
H	-1.002467	2.738561	-1.852706
H	-2.060402	-0.968704	-1.606461
H	-2.673117	-4.150185	0.963272

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	1.730421
N2	C18	1.335734
N2	N3	1.337066
N2	C8	1.437932
N3	C20	1.306601
N4	C20	1.347377
N4	C18	1.309328
N5	C12	1.151217
C6	C7	1.550087
C6	C12	1.463291
C6	C8	1.551197
C6	C10	1.522688
C7	C9	1.526465
C7	H21	1.091314
C7	H22	1.092445
C8	H23	1.087906
C8	H24	1.088934
C9	C11	1.525965
C9	H25	1.093755
C9	H26	1.093289
C10	C14	1.392934
C10	C13	1.389424
C11	H27	1.093013
C11	H28	1.092283
C11	C15	1.520868
C13	C16	1.387320
C13	H29	1.082201
C14	H30	1.082561
C14	C17	1.384117
C15	H32	1.090666
C15	H31	1.091868
C15	H33	1.090267
C16	H34	1.081144
C16	C19	1.383321
C17	H35	1.081196
C17	C19	1.385950
C18	H36	1.078674
C20	H37	1.078546

Solvation input


CPCM Dielectric	-0.03685465Eh
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	-1261.10207142	Eh
Nuclear Repulsion	1680.90244013	Eh
Electronic Energy	-2942.00451155	Eh
One Electron Energy	-5058.64258859	Eh
Two Electron Energy	2116.63807704	Eh
Potential Energy	-2518.04748266	Eh
Kinetic Energy	1256.94541125	Eh
Virial Ratio	2.00330695
Dispersion correction	-0.021792735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.61022	-25.13138	1.47883
y	-0.32986	1.60566	1.27580
z	-7.14178	4.49885	-2.64293
μ [Debye]			8.35310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10207142	Eh
Final Single Point Energy	-1261.12386415
CPCM Dielectric	-0.03685465	Eh
Nuclear Repulsion	1680.90244013	Eh
Dispersion correction	-0.021792735	Eh

Report data

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