myclobutanil_CONF27_water

Title:	myclobutanil_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436146
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_CONF27_water
Cl	-2.377654	4.919803	0.551533
N	-0.521063	-2.876757	-0.623474
N	0.153590	-3.307942	-1.695474
N	-0.041095	-4.949390	-0.177602
N	0.750444	-1.599523	2.442574
C	0.101297	-0.565106	0.131666
C	1.390221	-0.500377	-0.717871
C	-0.960120	-1.512217	-0.489306
C	2.449141	0.440354	-0.159301
C	-0.533531	0.811462	0.280989
C	3.697999	0.506476	-1.034457
C	0.460125	-1.116259	1.438607
C	-0.756272	1.408707	1.514949
C	-0.900052	1.505842	-0.870095
C	4.459096	-0.808334	-1.132217
C	-1.324051	2.671821	1.606363
C	-1.470173	2.764768	-0.795354
C	-0.623526	-3.865036	0.268742
C	-1.675834	3.341306	0.448411
C	0.416193	-4.548196	-1.378697
H	1.110160	-0.190764	-1.727771
H	1.795718	-1.508047	-0.808232
H	-1.230350	-1.146802	-1.477656
H	-1.859688	-1.504260	0.124121
H	2.737308	0.122792	0.848309
H	2.033825	1.446046	-0.058468
H	4.361455	1.272404	-0.626503
H	3.420493	0.847502	-2.036101
H	-0.486833	0.906610	2.434698
H	-0.738557	1.080801	-1.852385
H	3.886427	-1.582911	-1.643664
H	4.717217	-1.189085	-0.142081
H	5.389034	-0.680505	-1.687100
H	-1.483373	3.120901	2.576704
H	-1.745213	3.286931	-1.700973
H	-1.142082	-3.756824	1.207948
H	0.957813	-5.196520	-2.048998

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	1.730560
N2	C8	1.439702
N2	C18	1.335381
N2	N3	1.338006
N3	C20	1.306728
N4	C18	1.309302
N4	C20	1.346365
N5	C12	1.151425
C6	C7	1.545066
C6	C12	1.463086
C6	C10	1.523235
C6	C8	1.552170
C7	H21	1.092791
C7	C9	1.522592
C7	H22	1.089950
C8	H24	1.088843
C8	H23	1.087836
C9	H25	1.095063
C9	H26	1.092736
C9	C11	1.526406
C10	C14	1.393376
C10	C13	1.388875
C11	H27	1.092358
C11	H28	1.093892
C11	C15	1.522350
C13	C16	1.387871
C13	H29	1.081960
C14	H30	1.082420
C14	C17	1.384023
C15	H33	1.090422
C15	H32	1.091772
C15	H31	1.090641
C16	H34	1.081026
C16	C19	1.383045
C17	C19	1.386234
C17	H35	1.080947
C18	H36	1.078294
C20	H37	1.078415

Solvation input


CPCM Dielectric	-0.03062709Eh
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	-1261.10465414	Eh
Nuclear Repulsion	1613.41472800	Eh
Electronic Energy	-2874.51938214	Eh
One Electron Energy	-4923.49900126	Eh
Two Electron Energy	2048.97961912	Eh
Potential Energy	-2518.04846801	Eh
Kinetic Energy	1256.94381387	Eh
Virial Ratio	2.00331028
Dispersion correction	-0.018968677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.61360	-24.32943	-0.71583
y	-10.94404	12.43556	1.49152
z	-8.79804	7.56541	-1.23263
μ [Debye]			5.24402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10465414	Eh
Final Single Point Energy	-1261.12362281
CPCM Dielectric	-0.03062709	Eh
Nuclear Repulsion	1613.414728	Eh
Dispersion correction	-0.018968677	Eh

Report data

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