myclobutanil_CONF34_water

Title:	myclobutanil_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207567
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17ClN4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF34_water
Cl	-3.284840	3.370299	0.350295
N	-0.576342	-2.333870	-0.790478
N	-0.624818	-3.390275	0.027451
N	-2.695411	-2.655764	-0.432137
N	1.730868	-1.858392	2.110440
C	1.163694	-0.668597	-0.147780
C	2.498398	-0.091124	-0.669888
C	0.670761	-1.724629	-1.167095
C	3.101590	0.991654	0.213463
C	0.081930	0.384200	0.039667
C	4.400935	1.559778	-0.350349
C	1.453899	-1.340119	1.120426
C	-0.746069	0.406305	1.154762
C	-0.155255	1.300013	-0.983033
C	5.547638	0.560316	-0.396861
C	-1.783169	1.322350	1.259227
C	-1.185061	2.220662	-0.893987
C	-1.814594	-1.902541	-1.041330
C	-1.994220	2.223695	0.231844
C	-1.910156	-3.544588	0.205602
H	2.328187	0.300344	-1.675534
H	3.193396	-0.925651	-0.786915
H	1.415474	-2.507612	-1.295975
H	0.537148	-1.233831	-2.129876
H	3.289795	0.596590	1.216862
H	2.383851	1.806471	0.333814
H	4.697262	2.412557	0.264775
H	4.217580	1.959331	-1.352147
H	-0.604004	-0.292939	1.968670
H	0.458986	1.310023	-1.874267
H	5.745329	0.141262	0.591759
H	6.467024	1.035567	-0.740715
H	5.346655	-0.272335	-1.072449
H	-2.415191	1.322840	2.136372
H	-1.350278	2.925233	-1.697226
H	-2.025840	-1.060085	-1.681252
H	-2.301089	-4.340304	0.819883

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	1.730443
N2	C8	1.438152
N2	N3	1.336918
N2	C18	1.335005
N3	C20	1.306769
N4	C20	1.346605
N4	C18	1.309313
N5	C12	1.151280
C6	C8	1.548286
C6	C7	1.545156
C6	C10	1.521095
C6	C12	1.464072
C7	C9	1.522024
C7	H21	1.092494
C7	H22	1.092315
C8	H24	1.088890
C8	H23	1.088242
C9	C11	1.526089
C9	H25	1.094672
C9	H26	1.092502
C10	C14	1.393157
C10	C13	1.389067
C11	C15	1.521846
C11	H28	1.094011
C11	H27	1.092437
C13	C16	1.387670
C13	H29	1.082391
C14	C17	1.384205
C14	H30	1.082446
C15	H31	1.091814
C15	H33	1.090927
C15	H32	1.090582
C16	C19	1.382925
C16	H34	1.081127
C17	C19	1.386450
C17	H35	1.081161
C18	H36	1.078822
C20	H37	1.078579

Solvation input


CPCM Dielectric	-0.03697976Eh
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	-1261.10555900	Eh
Nuclear Repulsion	1646.31663168	Eh
Electronic Energy	-2907.42219067	Eh
One Electron Energy	-4989.43418980	Eh
Two Electron Energy	2082.01199913	Eh
Potential Energy	-2518.05765420	Eh
Kinetic Energy	1256.95209520	Eh
Virial Ratio	2.00330439
Dispersion correction	-0.020051211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.99757	-32.65038	1.34719
y	-1.58225	3.14834	1.56609
z	-7.06338	4.45362	-2.60976
μ [Debye]			8.46018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.105559	Eh
CPCM Dielectric	-0.03697976	Eh
Nuclear Repulsion	1646.31663168	Eh
Dispersion correction	-0.020051211	Eh

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