diniconazole_Z_CONF3_gas

Title:	diniconazole_Z_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466471
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H18Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
diniconazole_Z_CONF3_gas
Cl	1.132652	-2.630634	0.438192
Cl	5.437208	0.556188	0.157602
O	-3.330638	1.132414	-1.383811
N	-1.201306	1.139069	0.433093
N	-1.825624	2.324672	0.396378
N	-0.598585	2.288894	2.194514
C	-3.673002	-0.907626	-0.006138
C	-2.793275	-0.130383	-1.014311
C	-2.984099	-2.234504	0.313645
C	-5.014397	-1.203228	-0.690243
C	-3.939798	-0.134601	1.286557
C	-1.377326	0.145194	-0.576267
C	-0.308965	-0.486840	-1.052619
C	1.096178	-0.206155	-0.721905
C	-0.458336	1.152986	1.539417
C	1.874479	-1.158767	-0.070128
C	1.696837	0.993262	-1.096260
C	-1.453432	2.994200	1.476206
C	3.210723	-0.935717	0.209670
C	3.031002	1.237910	-0.827556
C	3.782047	0.268633	-0.176100
H	-2.698723	-0.764156	-1.905509
H	-2.030532	-2.099834	0.825858
H	-3.616851	-2.838050	0.964098
H	-2.796849	-2.823538	-0.586735
H	-4.883100	-1.704763	-1.651368
H	-5.623249	-0.309021	-0.847798
H	-5.615534	-1.863791	-0.065695
H	-4.659421	-0.680987	1.896760
H	-4.372883	0.850124	1.104507
H	-3.049958	-0.018427	1.907217
H	-0.500841	-1.289855	-1.757014
H	-2.542186	2.461308	-0.322217
H	0.155011	0.317323	1.838583
H	1.117769	1.735350	-1.631110
H	-1.819271	3.981815	1.710934
H	3.797700	-1.687396	0.718547
H	3.489579	2.167468	-1.133386
H	-4.219590	1.020314	-1.736126

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.724845
Cl2	C21	1.712776
O3	C8	1.421248
O3	H39	0.962771
N4	C15	1.332723
N4	C12	1.427438
N4	N5	1.340439
N5	H33	1.023967
N5	C18	1.323942
N6	C15	1.318753
N6	C18	1.320676
C7	C9	1.528873
C7	C10	1.534510
C7	C11	1.529643
C7	C8	1.547398
C8	H22	1.097653
C8	C12	1.507560
C9	H23	1.090774
C9	H24	1.089831
C9	H25	1.092112
C10	H28	1.089848
C10	H26	1.092034
C10	H27	1.093220
C11	H29	1.090295
C11	H31	1.091114
C11	H30	1.091049
C12	C13	1.329576
C13	C14	1.470572
C13	H32	1.085275
C14	C16	1.392133
C14	C17	1.392672
C15	H34	1.078901
C16	C19	1.383324
C17	C20	1.382769
C17	H35	1.082626
C18	H36	1.079036
C19	C21	1.387692
C19	H37	1.080981
C20	H38	1.080696
C20	C21	1.388511

Total SCF energy

	Value	Units
Total Energy	-1742.14472169	Eh
Nuclear Repulsion	2010.72653767	Eh
Electronic Energy	-3752.87125936	Eh
One Electron Energy	-6361.15351782	Eh
Two Electron Energy	2608.28225846	Eh
Potential Energy	-3479.42327177	Eh
Kinetic Energy	1737.27855008	Eh
Virial Ratio	2.00280103

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-46.32827	43.07237	-3.25590
y	-1.11617	2.68831	1.57214
z	-2.46672	2.01422	-0.45250
μ [Debye]			9.26180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.14472169	Eh
Dispersion correction	-0.02384095	Eh
Final Single Point Energy	-1742.16856263	Eh
Nuclear Repulsion	2010.72653767	Eh

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