myclobutanil_CONF15_gas

Title:	myclobutanil_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436210
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_CONF15_gas
Cl	-2.126675	4.933997	0.522312
N	-0.725895	-2.952710	-0.553709
N	-0.289862	-3.360700	-1.752082
N	-0.287147	-5.065066	-0.295879
N	0.743078	-1.654648	2.509956
C	0.057072	-0.682346	0.182015
C	1.290268	-0.738256	-0.745430
C	-1.097108	-1.583152	-0.333965
C	2.422266	0.185731	-0.319306
C	-0.487357	0.735447	0.308230
C	3.634455	0.064581	-1.234847
C	0.449265	-1.203535	1.493878
C	-0.655321	1.371713	1.531087
C	-0.842840	1.426107	-0.848598
C	4.773429	0.982964	-0.818050
C	-1.159121	2.662197	1.603987
C	-1.347811	2.712466	-0.791106
C	-0.714652	-3.986418	0.304910
C	-1.503509	3.327967	0.441545
C	-0.038885	-4.630154	-1.549098
H	0.966325	-0.497379	-1.761341
H	1.653199	-1.766850	-0.788066
H	-1.459720	-1.191613	-1.282440
H	-1.923862	-1.547615	0.376486
H	2.723439	-0.046188	0.707451
H	2.077866	1.223687	-0.309405
H	3.338099	0.290637	-2.263568
H	3.983157	-0.972123	-1.242012
H	-0.386137	0.871253	2.452041
H	-0.717622	0.970123	-1.822954
H	5.112654	0.757547	0.194020
H	4.465853	2.029596	-0.835124
H	5.631245	0.881129	-1.482511
H	-1.277737	3.144097	2.564372
H	-1.614928	3.234540	-1.699237
H	-1.017597	-3.902409	1.337308
H	0.329935	-5.269470	-2.335600

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	1.724584
N2	C18	1.343840
N2	N3	1.338909
N2	C8	1.435888
N3	C20	1.309849
N4	C20	1.349570
N4	C18	1.306595
N5	C12	1.149888
C6	C12	1.465073
C6	C7	1.544038
C6	C8	1.552359
C6	C10	1.523965
C7	H22	1.091578
C7	H21	1.093177
C7	C9	1.522088
C8	H23	1.088299
C8	H24	1.090654
C9	H25	1.094861
C9	H26	1.093646
C9	C11	1.523908
C10	C14	1.393424
C10	C13	1.388678
C11	C15	1.521318
C11	H27	1.094164
C11	H28	1.093801
C13	C16	1.387255
C13	H29	1.082163
C14	H30	1.083038
C14	C17	1.383120
C15	H31	1.090950
C15	H32	1.091024
C15	H33	1.089829
C16	H34	1.081035
C16	C19	1.383157
C17	C19	1.386547
C17	H35	1.081025
C18	H36	1.079203
C20	H37	1.078582

Total SCF energy

	Value	Units
Total Energy	-1261.08888782	Eh
Nuclear Repulsion	1603.65506979	Eh
Electronic Energy	-2864.74395761	Eh
One Electron Energy	-4904.17819235	Eh
Two Electron Energy	2039.43423474	Eh
Potential Energy	-2518.01681036	Eh
Kinetic Energy	1256.92792254	Eh
Virial Ratio	2.00331042
Dispersion correction	-0.018511587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.57329	-23.88825	-0.31496
y	-8.28919	9.41139	1.12220
z	-8.36911	7.58420	-0.78492
μ [Debye]			3.57178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08888782	Eh
Final Single Point Energy	-1261.10739941
Nuclear Repulsion	1603.65506979	Eh
Dispersion correction	-0.018511587	Eh

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