cyproconazole_RR_CONF8_gas

Title:	cyproconazole_RR_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210311
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H18ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
cyproconazole_RR_CONF8_gas
Cl	4.088385	-3.565466	-0.152028
O	-0.077868	1.334217	-1.578780
N	-0.983899	2.708896	0.649217
N	-2.261852	2.775389	1.037973
N	-1.643354	4.701919	0.076865
C	-2.014950	-1.041845	0.654096
C	-2.590008	-0.548992	1.950647
C	-3.444472	-1.324772	0.999337
C	-1.703755	-0.122968	-0.505884
C	-0.310240	0.563430	-0.421979
C	-1.875056	-0.903630	-1.809073
C	-0.192261	1.512912	0.797314
C	0.806595	-0.462755	-0.347087
C	1.151857	-1.071567	0.857868
C	1.510040	-0.834827	-1.489242
C	2.156472	-2.023178	0.927003
C	2.514348	-1.788509	-1.435805
C	-0.634015	3.868049	0.072803
C	2.834581	-2.379852	-0.225931
C	-2.614757	3.985842	0.676647
H	-1.356909	-1.902560	0.724666
H	-2.794260	0.509741	2.047058
H	-2.274869	-1.031531	2.867605
H	-3.718837	-2.340041	1.253512
H	-4.215228	-0.782653	0.464534
H	-2.450515	0.683414	-0.491466
H	-1.186081	-1.747718	-1.862149
H	-1.719015	-0.294502	-2.698743
H	-2.886656	-1.305322	-1.861728
H	0.849237	1.821334	0.897203
H	-0.490557	1.031788	1.724735
H	-0.896430	1.769251	-1.835376
H	0.634308	-0.817979	1.773760
H	1.279386	-0.377274	-2.439851
H	2.408513	-2.481319	1.873290
H	3.047850	-2.065566	-2.334594
H	0.353807	4.055102	-0.318656
H	-3.607749	4.365813	0.858884

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	1.727185
O2	C10	1.409361
O2	H32	0.961842
N3	C12	1.441874
N3	C18	1.341010
N3	N4	1.337429
N4	C20	1.311600
N5	C20	1.347638
N5	C18	1.309244
C6	C9	1.512194
C6	C7	1.501546
C6	C8	1.497589
C6	H21	1.085739
C7	C8	1.495638
C7	H23	1.083037
C7	H22	1.082557
C8	H25	1.083500
C8	H24	1.081967
C9	C10	1.555656
C9	C11	1.528751
C9	H26	1.099141
C10	C12	1.549874
C10	C13	1.518547
C11	H27	1.090866
C11	H29	1.089708
C11	H28	1.089449
C12	H30	1.090789
C12	H31	1.086541
C13	C14	1.393476
C13	C15	1.392045
C14	C16	1.385494
C14	H33	1.082138
C15	C17	1.386001
C15	H34	1.079914
C16	C19	1.384307
C16	H35	1.081146
C17	C19	1.384208
C17	H36	1.081299
C18	H37	1.078898
C20	H38	1.078713

Total SCF energy

	Value	Units
Total Energy	-1282.15554179	Eh
Nuclear Repulsion	1701.55147325	Eh
Electronic Energy	-2983.70701505	Eh
One Electron Energy	-5131.12909940	Eh
Two Electron Energy	2147.42208435	Eh
Potential Energy	-2560.05010134	Eh
Kinetic Energy	1277.89455955	Eh
Virial Ratio	2.00333438
Dispersion correction	-0.021235103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.53028	23.30617	-0.22411
y	3.69802	-4.13324	-0.43522
z	0.62658	-0.54132	0.08526
μ [Debye]			1.26302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.15554179	Eh
Final Single Point Energy	-1282.1767769
Nuclear Repulsion	1701.55147325	Eh
Dispersion correction	-0.021235103	Eh

Report data

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