diniconazole_E_CONF3_gas

Title:	diniconazole_E_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466448
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_E_CONF3_gas
Cl	-0.955553	-0.016658	2.509222
Cl	-5.526661	-0.122499	-0.264150
O	1.834017	-1.601358	1.055814
N	2.593834	0.978456	0.098527
N	3.521881	0.404068	0.875055
N	4.444451	2.133397	-0.072640
C	1.645462	-1.703251	-1.377215
C	1.154846	-1.046395	-0.068992
C	1.220031	-3.174944	-1.331532
C	3.161135	-1.635895	-1.578449
C	0.942687	-1.016747	-2.549258
C	1.265823	0.459827	0.005875
C	0.260496	1.328179	0.059194
C	-1.161378	0.943520	-0.020537
C	3.189250	2.028304	-0.464519
C	-1.816538	0.334162	1.047304
C	-1.904020	1.229576	-1.162575
C	4.631904	1.113896	0.745712
C	-3.158114	0.001926	0.983485
C	-3.244917	0.904532	-1.250923
C	-3.866293	0.288615	-0.173695
H	0.086683	-1.271172	-0.004323
H	0.139024	-3.277815	-1.217682
H	1.493959	-3.672579	-2.262051
H	1.700102	-3.716934	-0.517744
H	3.532352	-0.623198	-1.748666
H	3.426947	-2.201107	-2.472118
H	3.714880	-2.087523	-0.754525
H	-0.143697	-1.034290	-2.440079
H	1.181597	-1.530322	-3.480359
H	1.250230	0.023972	-2.671883
H	0.469583	2.388178	0.177231
H	1.213987	-1.659002	1.791554
H	2.684572	2.679205	-1.161443
H	-1.421611	1.710781	-2.003621
H	5.550349	0.867082	1.255316
H	-3.646637	-0.468167	1.825312
H	-3.804186	1.129669	-2.147842
H	3.268312	-0.491956	1.314137

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	1.732505
Cl2	C21	1.712898
O3	H33	0.963885
O3	C8	1.426340
N4	C12	1.428696
N4	N5	1.339473
N4	C15	1.331811
N5	H39	1.029538
N5	C18	1.323910
N6	C15	1.319145
N6	C18	1.320690
C7	C9	1.532631
C7	C10	1.530456
C7	C11	1.529335
C7	C8	1.543895
C8	H22	1.093471
C8	C12	1.512159
C9	H25	1.089253
C9	H24	1.090203
C9	H23	1.091843
C10	H27	1.090305
C10	H26	1.091939
C10	H28	1.090620
C11	H30	1.089856
C11	H29	1.091997
C11	H31	1.092115
C12	C13	1.329496
C13	H32	1.086852
C13	C14	1.475142
C14	C16	1.393139
C14	C17	1.391976
C15	H34	1.078923
C16	C19	1.383575
C17	H35	1.082421
C17	C20	1.382557
C18	H36	1.078960
C19	C21	1.386641
C19	H37	1.080886
C20	C21	1.387762
C20	H38	1.080709

Total SCF energy

	Value	Units
Total Energy	-1742.14318399	Eh
Nuclear Repulsion	2016.04475162	Eh
Electronic Energy	-3758.18793561	Eh
One Electron Energy	-6371.75685775	Eh
Two Electron Energy	2613.56892214	Eh
Potential Energy	-3479.40953336	Eh
Kinetic Energy	1737.26634937	Eh
Virial Ratio	2.00280719

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	28.36897	-25.25663	3.11234
y	-12.49620	12.95899	0.46279
z	-18.78362	18.78733	0.00371
μ [Debye]			7.99792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.14318399	Eh
Dispersion correction	-0.02386448	Eh
Final Single Point Energy	-1742.16704847	Eh
Nuclear Repulsion	2016.04475162	Eh

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