myclobutanil_CONF27_gas

Title:	myclobutanil_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207646
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF27_gas
Cl	-2.448968	4.900311	0.478747
N	-0.505378	-2.860894	-0.587278
N	0.050148	-3.250833	-1.741010
N	-0.008455	-4.954331	-0.285842
N	0.729440	-1.517077	2.541672
C	0.120345	-0.553662	0.188772
C	1.402524	-0.532105	-0.670778
C	-0.951952	-1.508905	-0.402674
C	2.464347	0.434859	-0.164410
C	-0.514965	0.827115	0.301230
C	3.699056	0.484204	-1.061101
C	0.468058	-1.070866	1.514627
C	-0.825100	1.414943	1.520691
C	-0.820451	1.526924	-0.864148
C	4.468961	-0.827515	-1.137896
C	-1.419893	2.666539	1.582283
C	-1.414331	2.775436	-0.818024
C	-0.528451	-3.893579	0.271867
C	-1.712522	3.342163	0.411513
C	0.331856	-4.509390	-1.513270
H	1.122134	-0.280214	-1.697380
H	1.804397	-1.544592	-0.715461
H	-1.263758	-1.133739	-1.375656
H	-1.827476	-1.510504	0.247554
H	2.767261	0.151411	0.848798
H	2.041369	1.439634	-0.087197
H	4.363039	1.266484	-0.686099
H	3.405099	0.798683	-2.067192
H	-0.598488	0.906105	2.448412
H	-0.585896	1.108698	-1.835095
H	3.889313	-1.621393	-1.609650
H	4.754563	-1.175293	-0.143761
H	5.383017	-0.710807	-1.719972
H	-1.649754	3.111000	2.540396
H	-1.640454	3.306121	-1.732152
H	-0.923750	-3.821415	1.273208
H	0.793250	-5.133833	-2.261894

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	1.724731
N2	C8	1.435751
N2	C18	1.343540
N2	N3	1.338566
N3	C20	1.309653
N4	C20	1.349208
N4	C18	1.306380
N5	C12	1.149890
C6	C8	1.553100
C6	C7	1.543786
C6	C10	1.524077
C6	C12	1.465024
C7	C9	1.522792
C7	H21	1.093608
C7	H22	1.090242
C8	H24	1.090569
C8	H23	1.088424
C9	C11	1.526760
C9	H25	1.094847
C9	H26	1.092907
C10	C14	1.393255
C10	C13	1.388816
C11	C15	1.522911
C11	H28	1.094316
C11	H27	1.092457
C13	C16	1.387107
C13	H29	1.082098
C14	C17	1.383330
C14	H30	1.082898
C15	H32	1.091248
C15	H31	1.090315
C15	H33	1.089923
C16	C19	1.383041
C16	H34	1.080908
C17	C19	1.386311
C17	H35	1.080920
C18	H36	1.078959
C20	H37	1.078541

Total SCF energy

	Value	Units
Total Energy	-1261.08778196	Eh
Nuclear Repulsion	1611.21442953	Eh
Electronic Energy	-2872.30221149	Eh
One Electron Energy	-4919.31873188	Eh
Two Electron Energy	2047.01652039	Eh
Potential Energy	-2518.01913652	Eh
Kinetic Energy	1256.93135456	Eh
Virial Ratio	2.00330681
Dispersion correction	-0.018927065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.96653	-24.29120	-0.32467
y	-11.16624	12.29108	1.12485
z	-8.54483	7.73294	-0.81189
μ [Debye]			3.62137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08778196	Eh
Final Single Point Energy	-1261.10670902
Nuclear Repulsion	1611.21442953	Eh
Dispersion correction	-0.018927065	Eh

Report data

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