diniconazole_Z_CONF4_gas

Title:	diniconazole_Z_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209775
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diniconazole_Z_CONF4_gas
Cl	-1.250184	0.836090	2.040966
Cl	-5.362308	-0.576990	-1.063135
O	2.760002	2.398935	-0.120743
N	1.190059	-0.717030	0.877201
N	1.762331	-0.857453	2.081849
N	0.543115	-2.670464	1.582775
C	3.749226	0.378306	-0.914491
C	2.792300	1.017704	0.122727
C	5.147661	0.960001	-0.684395
C	3.303746	0.675595	-2.345820
C	3.816335	-1.136866	-0.712539
C	1.386814	0.443426	0.107152
C	0.395690	0.998236	-0.591770
C	-1.015767	0.592478	-0.651910
C	0.464799	-1.819135	0.598583
C	-1.849533	0.490585	0.462905
C	-1.588674	0.344628	-1.899747
C	1.343467	-2.034262	2.466736
C	-3.182862	0.129477	0.342814
C	-2.914457	-0.018156	-2.045137
C	-3.705414	-0.127201	-0.912528
H	3.212057	0.803987	1.115676
H	5.862711	0.504046	-1.371477
H	5.174012	2.036981	-0.841511
H	5.497089	0.758353	0.330578
H	4.004642	0.226202	-3.051582
H	3.271679	1.744926	-2.552031
H	2.319309	0.256099	-2.560844
H	4.602981	-1.556378	-1.341584
H	2.889425	-1.638617	-0.992076
H	4.046142	-1.404568	0.320415
H	0.669410	1.835593	-1.223144
H	2.280667	2.822983	0.595970
H	-0.073401	-1.955130	-0.325969
H	-0.966248	0.431283	-2.781584
H	1.624318	-2.453784	3.419805
H	-3.806068	0.056603	1.222536
H	-3.327907	-0.212206	-3.024543

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	C16	1.723041
Cl2	C21	1.723453
O3	C8	1.402897
O3	H33	0.960862
N4	C12	1.406537
N4	C15	1.348431
N4	N5	1.341041
N5	C18	1.307082
N6	C18	1.351556
N6	C15	1.303660
C7	C8	1.549309
C7	C9	1.531971
C7	C11	1.530044
C7	C10	1.528246
C8	C12	1.518364
C8	H22	1.099008
C9	H25	1.092214
C9	H23	1.091455
C9	H24	1.088699
C10	H28	1.091480
C10	H26	1.091471
C10	H27	1.089505
C11	H31	1.091545
C11	H29	1.091100
C11	H30	1.090439
C12	C13	1.333654
C13	C14	1.469853
C13	H32	1.083846
C14	C16	1.395837
C14	C17	1.395260
C15	H34	1.078402
C16	C19	1.386574
C17	C20	1.382191
C17	H35	1.082848
C18	H36	1.078525
C19	C21	1.383773
C19	H37	1.080559
C20	C21	1.385751
C20	H38	1.080663

Total SCF energy

	Value	Units
Total Energy	-1741.77412529	Eh
Nuclear Repulsion	1997.99374421	Eh
Electronic Energy	-3739.76786950	Eh
One Electron Energy	-6358.17355734	Eh
Two Electron Energy	2618.40568785	Eh
Potential Energy	-3478.69405889	Eh
Kinetic Energy	1736.91993360	Eh
Virial Ratio	2.00279471
Dispersion correction	-0.022735832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.15288	-43.93407	0.21881
y	1.73518	-1.21314	0.52204
z	-13.67451	12.92777	-0.74674
μ [Debye]			2.38173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.77412529	Eh
Final Single Point Energy	-1741.79686112
Nuclear Repulsion	1997.99374421	Eh
Dispersion correction	-0.022735832	Eh

Report data

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