propiconazole_RR_CONF70_gas

Title:	propiconazole_RR_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207356
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF70_gas
Cl	-0.488039	-0.527938	2.495979
Cl	1.940639	-4.024887	-0.702765
O	-1.751066	1.430237	0.696179
O	-0.796851	1.998191	-1.223279
N	1.785994	2.230424	0.409471
N	2.243359	2.728763	-0.741829
N	3.839355	1.530144	0.282825
C	-0.528192	1.448480	0.027936
C	-2.783841	1.257431	-0.261588
C	-2.067339	1.515876	-1.600754
C	-3.428208	-0.114923	-0.167267
C	0.414359	2.378258	0.804123
C	0.075160	0.049724	-0.118596
C	-4.628448	-0.254774	-1.096728
C	0.119124	-0.883594	0.914161
C	0.671988	-0.308059	-1.324232
C	-5.283956	-1.624293	-0.995498
C	0.686553	-2.137209	0.740930
C	1.248994	-1.549691	-1.520888
C	2.748985	1.507992	1.002644
C	1.242017	-2.464700	-0.482921
C	3.477102	2.287602	-0.774039
H	-3.539469	2.025881	-0.064630
H	-1.983536	0.593155	-2.189623
H	-2.553906	2.271820	-2.216690
H	-3.743433	-0.288982	0.864886
H	-2.686145	-0.885843	-0.399629
H	0.340684	2.148160	1.866170
H	0.102964	3.411583	0.653822
H	-4.325500	-0.078051	-2.133847
H	-5.363420	0.521354	-0.862026
H	0.693755	0.412330	-2.129985
H	-4.586300	-2.417439	-1.267332
H	-5.625882	-1.823033	0.020978
H	-6.147360	-1.703460	-1.655579
H	0.699358	-2.844812	1.557572
H	1.704447	-1.797950	-2.468866
H	2.606683	0.997137	1.943100
H	4.144799	2.526956	-1.586763

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	C15	1.731267
Cl2	C21	1.723539
O3	C9	1.419086
O3	C8	1.393665
O4	C10	1.410409
O4	C8	1.392803
N5	C12	1.434917
N5	C20	1.342056
N5	N6	1.335296
N6	C22	1.310642
N7	C22	1.349789
N7	C20	1.306728
C8	C12	1.534717
C8	C13	1.530367
C9	C10	1.540628
C9	C11	1.519033
C9	H23	1.095574
C10	H24	1.097818
C10	H25	1.089760
C11	C14	1.524478
C11	H27	1.094974
C11	H26	1.093162
C12	H29	1.089641
C12	H28	1.089182
C13	C15	1.392696
C13	C16	1.392038
C14	C17	1.521683
C14	H30	1.094817
C14	H31	1.094369
C15	C18	1.386916
C16	C19	1.383206
C16	H32	1.081051
C17	H33	1.090733
C17	H34	1.090704
C17	H35	1.089698
C18	C21	1.383330
C18	H36	1.080634
C19	C21	1.383714
C19	H37	1.080617
C20	H38	1.079667
C22	H39	1.078717

Total SCF energy

	Value	Units
Total Energy	-1817.01580070	Eh
Nuclear Repulsion	2215.09247413	Eh
Electronic Energy	-4032.10827483	Eh
One Electron Energy	-6895.36259121	Eh
Two Electron Energy	2863.25431638	Eh
Potential Energy	-3628.94192757	Eh
Kinetic Energy	1811.92612687	Eh
Virial Ratio	2.00280899
Dispersion correction	-0.023453934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.09932	28.46664	-1.63268
y	9.04761	-9.13830	-0.09069
z	-11.31689	11.11047	-0.20642
μ [Debye]			4.18932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0158007	Eh
Final Single Point Energy	-1817.03925464
Nuclear Repulsion	2215.09247413	Eh
Dispersion correction	-0.023453934	Eh

Report data

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