myclobutanil_CONF23_gas

Title:	myclobutanil_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207650
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_CONF23_gas
Cl	-3.513929	3.327732	0.292568
N	-0.388803	-2.242640	-0.639940
N	-1.453912	-1.937088	-1.389257
N	-2.031965	-3.346758	0.253932
N	1.779787	-1.487177	2.369611
C	1.191867	-0.439431	0.046718
C	2.439817	0.331944	-0.448894
C	0.883427	-1.630060	-0.897744
C	3.721719	-0.485666	-0.565055
C	-0.002163	0.501427	0.141600
C	4.914691	0.346545	-1.032529
C	1.503929	-1.007470	1.361575
C	-0.488096	1.101172	-1.016988
C	-0.631658	0.787756	1.345047
C	5.363563	1.407293	-0.036484
C	-1.562445	1.969680	-0.978571
C	-1.711371	1.656982	1.399578
C	-0.754834	-3.084108	0.342103
C	-2.170832	2.245730	0.236171
C	-2.413189	-2.620762	-0.818265
H	2.586817	1.175428	0.228191
H	2.194851	0.764150	-1.423291
H	1.668103	-2.382317	-0.818043
H	0.866763	-1.282077	-1.929410
H	3.578633	-1.308188	-1.271364
H	3.962019	-0.945039	0.398494
H	4.679982	0.815363	-1.992986
H	5.748190	-0.331903	-1.228024
H	-0.041688	0.886940	-1.979299
H	-0.292397	0.333421	2.266614
H	5.591661	0.964407	0.934324
H	4.607865	2.176948	0.122488
H	6.263780	1.912574	-0.385582
H	-1.931416	2.420906	-1.888784
H	-2.190469	1.867649	2.345339
H	-0.069050	-3.471865	1.080127
H	-3.425223	-2.600103	-1.190353

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	1.725636
N2	C8	1.435370
N2	C18	1.344044
N2	N3	1.337645
N3	C20	1.309066
N4	C20	1.349818
N4	C18	1.306837
N5	C12	1.149936
C6	C8	1.550723
C6	C7	1.548557
C6	C10	1.523130
C6	C12	1.465913
C7	C9	1.524878
C7	H22	1.093737
C7	H21	1.091567
C8	H23	1.089935
C8	H24	1.088901
C9	C11	1.527838
C9	H26	1.094164
C9	H25	1.093567
C10	C13	1.392175
C10	C14	1.387996
C11	C15	1.522753
C11	H27	1.094238
C11	H28	1.092351
C13	C16	1.382030
C13	H29	1.082228
C14	C17	1.387194
C14	H30	1.082037
C15	H31	1.091167
C15	H32	1.090285
C15	H33	1.089756
C16	C19	1.386339
C16	H34	1.080848
C17	C19	1.382478
C17	H35	1.080916
C18	H36	1.079507
C20	H37	1.078466

Total SCF energy

	Value	Units
Total Energy	-1261.08451338	Eh
Nuclear Repulsion	1635.27302295	Eh
Electronic Energy	-2896.35753634	Eh
One Electron Energy	-4967.68493444	Eh
Two Electron Energy	2071.32739811	Eh
Potential Energy	-2518.01642784	Eh
Kinetic Energy	1256.93191446	Eh
Virial Ratio	2.00330376
Dispersion correction	-0.019369776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.22773	-34.80724	1.42049
y	-3.87081	4.48253	0.61172
z	-6.74741	5.52430	-1.22311
μ [Debye]			5.01190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08451338	Eh
Final Single Point Energy	-1261.10388316
Nuclear Repulsion	1635.27302295	Eh
Dispersion correction	-0.019369776	Eh

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