myclobutanil_CONF22_gas

Title:	myclobutanil_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436203
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_CONF22_gas
Cl	-2.988505	3.552015	0.298462
N	-0.758369	-2.446871	-0.681201
N	-0.786668	-3.533086	0.098219
N	-2.855945	-2.718424	-0.186205
N	1.694255	-1.963760	2.073451
C	1.104265	-0.848628	-0.215986
C	2.445219	-0.384848	-0.827368
C	0.485663	-1.915312	-1.155074
C	3.168344	0.687941	-0.026662
C	0.112304	0.291430	-0.036302
C	4.489991	1.091624	-0.669251
C	1.408338	-1.479282	1.071275
C	-0.134327	1.158007	-1.098927
C	-0.623465	0.455800	1.129842
C	5.207790	2.181351	0.112901
C	-1.082613	2.161133	-1.003763
C	-1.577271	1.456559	1.240129
C	-2.005742	-1.969426	-0.835226
C	-1.803927	2.305709	0.171839
C	-2.061100	-3.659614	0.368677
H	2.258430	-0.024872	-1.843371
H	3.089683	-1.262313	-0.934975
H	1.176499	-2.747569	-1.284222
H	0.324218	-1.457224	-2.131820
H	3.355176	0.326545	0.988639
H	2.528911	1.569139	0.075140
H	4.309863	1.434880	-1.692757
H	5.137274	0.213788	-0.754229
H	0.416688	1.063756	-2.026663
H	-0.465715	-0.202613	1.973972
H	6.151940	2.454299	-0.357846
H	5.428618	1.857487	1.130819
H	4.599919	3.084702	0.181033
H	-1.258507	2.827102	-1.837062
H	-2.142880	1.567047	2.154609
H	-2.236181	-1.090518	-1.418172
H	-2.433702	-4.461426	0.986072

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	1.724105
N2	C18	1.344476
N2	N3	1.337221
N2	C8	1.433432
N3	C20	1.308944
N4	C20	1.351115
N4	C18	1.305784
N5	C12	1.149271
C6	C7	1.545004
C6	C12	1.465342
C6	C8	1.549958
C6	C10	1.521843
C7	H21	1.093954
C7	H22	1.094010
C7	C9	1.521485
C8	H23	1.089305
C8	H24	1.090845
C9	H25	1.093778
C9	H26	1.093503
C9	C11	1.524018
C10	C13	1.393181
C10	C14	1.388620
C11	H27	1.094457
C11	C15	1.521349
C11	H28	1.093980
C13	H29	1.083141
C13	C16	1.383678
C14	C17	1.386877
C14	H30	1.082104
C15	H32	1.090784
C15	H33	1.090959
C15	H31	1.089735
C16	H34	1.081129
C16	C19	1.386808
C17	H35	1.080923
C17	C19	1.383355
C18	H36	1.079540
C20	H37	1.078384

Total SCF energy

	Value	Units
Total Energy	-1261.08572187	Eh
Nuclear Repulsion	1637.35239077	Eh
Electronic Energy	-2898.43811265	Eh
One Electron Energy	-4971.68262137	Eh
Two Electron Energy	2073.24450872	Eh
Potential Energy	-2518.02064195	Eh
Kinetic Energy	1256.93492007	Eh
Virial Ratio	2.00330232
Dispersion correction	-0.019571191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.55340	-31.62006	0.93333
y	-0.00192	1.09845	1.09653
z	-6.79981	5.13708	-1.66273
μ [Debye]			5.59090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08572187	Eh
Final Single Point Energy	-1261.10529307
Nuclear Repulsion	1637.35239077	Eh
Dispersion correction	-0.019571191	Eh

Report data

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