myclobutanil_CONF61_water

Title:	myclobutanil_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207559
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17ClN4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF61_water
Cl	-3.069436	3.517797	0.385454
N	-0.619433	-2.396557	-0.652234
N	-0.491895	-3.457016	0.152228
N	-2.608775	-2.712275	0.164404
N	2.040601	-1.766285	1.720194
C	1.178770	-0.668515	-0.490799
C	2.400040	-0.169691	-1.305979
C	0.512439	-1.803542	-1.312979
C	3.020171	1.155525	-0.873846
C	0.151899	0.418464	-0.219215
C	3.610203	1.221070	0.531146
C	1.653368	-1.263471	0.759659
C	-0.408359	0.623266	1.034836
C	-0.305111	1.190143	-1.286041
C	4.784426	0.280567	0.756442
C	-1.398551	1.576412	1.230240
C	-1.292382	2.143228	-1.108434
C	-1.882115	-1.961403	-0.624208
C	-1.833607	2.328849	0.154937
C	-1.706200	-3.607282	0.609960
H	2.076582	-0.070311	-2.344766
H	3.148294	-0.965340	-1.310997
H	1.235246	-2.588094	-1.528221
H	0.181153	-1.392036	-2.265073
H	2.283345	1.953912	-0.987581
H	3.810423	1.379404	-1.596196
H	2.835522	1.042054	1.281898
H	3.943954	2.247724	0.701464
H	-0.088325	0.042350	1.889927
H	0.102355	1.057706	-2.280279
H	5.190733	0.396687	1.761873
H	5.591252	0.487663	0.050668
H	4.509712	-0.768197	0.641374
H	-1.821797	1.719087	2.214801
H	-1.632981	2.731807	-1.948810
H	-2.228042	-1.119185	-1.202294
H	-1.954736	-4.402336	1.294909

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	1.730320
N2	C8	1.438536
N2	N3	1.337161
N2	C18	1.335856
N3	C20	1.306382
N4	C20	1.346922
N4	C18	1.309104
N5	C12	1.151260
C6	C8	1.551858
C6	C7	1.550756
C6	C10	1.519785
C6	C12	1.463851
C7	C9	1.525614
C7	H21	1.092511
C7	H22	1.092230
C8	H24	1.088839
C8	H23	1.088256
C9	C11	1.525266
C9	H26	1.093805
C9	H25	1.092369
C10	C14	1.393723
C10	C13	1.388696
C11	C15	1.521218
C11	H27	1.093529
C11	H28	1.092894
C13	C16	1.388218
C13	H29	1.082158
C14	C17	1.383698
C14	H30	1.082625
C15	H32	1.091776
C15	H31	1.090624
C15	H33	1.090236
C16	C19	1.382647
C16	H34	1.081135
C17	C19	1.386898
C17	H35	1.081048
C18	H36	1.078508
C20	H37	1.078442

Solvation input


CPCM Dielectric	-0.03653263Eh
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	-1261.10260441	Eh
Nuclear Repulsion	1669.59692764	Eh
Electronic Energy	-2930.69953204	Eh
One Electron Energy	-5036.16282633	Eh
Two Electron Energy	2105.46329428	Eh
Potential Energy	-2518.04810968	Eh
Kinetic Energy	1256.94550527	Eh
Virial Ratio	2.00330730
Dispersion correction	-0.021206602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.76633	-28.84407	0.92226
y	-3.10059	4.56507	1.46449
z	-5.87182	3.01683	-2.85499
μ [Debye]			8.48604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10260441	Eh
CPCM Dielectric	-0.03653263	Eh
Nuclear Repulsion	1669.59692764	Eh
Dispersion correction	-0.021206602	Eh

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