propiconazole_RS_CONF115_gas

Title:	propiconazole_RS_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207080
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_RS_CONF115_gas
Cl	0.661945	-0.909332	-2.178046
Cl	5.477237	-0.986256	0.092886
O	-1.210410	-0.433276	0.036146
O	-0.646525	0.944036	1.718645
N	-1.996585	2.180161	-0.492460
N	-2.473083	3.066654	0.387702
N	-4.149743	2.152000	-0.790079
C	-0.347875	0.597038	0.396274
C	-1.735864	-1.019331	1.216098
C	-1.732484	0.163715	2.172036
C	-3.097306	-1.613734	0.928883
C	-0.610796	1.807477	-0.516386
C	1.113542	0.173320	0.297925
C	-3.096640	-2.696685	-0.147734
C	1.637029	-0.492480	-0.809565
C	1.992935	0.475297	1.333235
C	-2.225647	-3.901872	0.182210
C	2.974524	-0.853051	-0.877102
C	3.331797	0.128741	1.287510
C	-3.012755	1.636924	-1.180155
C	3.814429	-0.539862	0.176473
C	-3.764342	3.020160	0.170891
H	-1.048298	-1.795547	1.580628
H	-2.667355	0.733386	2.120086
H	-1.558511	-0.127379	3.209121
H	-3.781801	-0.809672	0.641624
H	-3.482697	-2.031528	1.865195
H	-0.321714	1.581668	-1.542424
H	-0.019347	2.656011	-0.176484
H	-2.777842	-2.264589	-1.098942
H	-4.128012	-3.025094	-0.296444
H	1.617748	0.993446	2.203754
H	-2.491495	-4.334724	1.148836
H	-2.341877	-4.683222	-0.568487
H	-1.166279	-3.644352	0.212183
H	3.352665	-1.373422	-1.745380
H	3.989733	0.375005	2.108728
H	-2.873019	0.887497	-1.943329
H	-4.455041	3.641773	0.718942

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	1.731270
Cl2	C21	1.723713
O3	C9	1.418397
O3	C8	1.391117
O4	C10	1.412010
O4	C8	1.399380
N5	C12	1.435227
N5	C20	1.341876
N5	N6	1.337014
N6	C22	1.310160
N7	C22	1.351184
N7	C20	1.307748
C8	C12	1.538583
C8	C13	1.524778
C9	C10	1.520995
C9	C11	1.513054
C9	H23	1.099154
C10	H24	1.095996
C10	H25	1.091122
C11	C14	1.527052
C11	H27	1.095335
C11	H26	1.094334
C12	H28	1.089639
C12	H29	1.088740
C13	C15	1.394225
C13	C16	1.391542
C14	C17	1.523144
C14	H31	1.092564
C14	H30	1.092308
C15	C18	1.386891
C16	C19	1.383742
C16	H32	1.080299
C17	H33	1.091972
C17	H35	1.090631
C17	H34	1.089754
C18	C21	1.383311
C18	H36	1.080594
C19	C21	1.383606
C19	H37	1.080706
C20	H38	1.078704
C22	H39	1.078808

Total SCF energy

	Value	Units
Total Energy	-1817.01921422	Eh
Nuclear Repulsion	2188.35726256	Eh
Electronic Energy	-4005.37647678	Eh
One Electron Energy	-6841.85061991	Eh
Two Electron Energy	2836.47414313	Eh
Potential Energy	-3628.93684530	Eh
Kinetic Energy	1811.91763109	Eh
Virial Ratio	2.00281557
Dispersion correction	-0.022919556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.41867	30.85718	0.43852
y	-9.57238	8.81503	-0.75736
z	10.51250	-10.00974	0.50275
μ [Debye]			2.56539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01921422	Eh
Final Single Point Energy	-1817.04213377
Nuclear Repulsion	2188.35726256	Eh
Dispersion correction	-0.022919556	Eh

Report data

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