propiconazole_RR_CONF148_gas

Title:	propiconazole_RR_CONF148_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207424
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF148_gas
Cl	0.529586	-1.323973	2.265651
Cl	1.499786	-5.360725	-1.072797
O	-0.710507	0.723223	0.569214
O	0.056151	1.112830	-1.506622
N	1.395981	2.641391	0.442169
N	1.001621	3.126518	1.623180
N	1.047510	4.757003	0.083400
C	0.377548	0.525134	-0.276798
C	-1.713456	1.475797	-0.092169
C	-1.345127	1.277487	-1.555129
C	-3.086819	0.966674	0.291478
C	1.632297	1.238258	0.250214
C	0.652887	-0.966535	-0.441275
C	-4.206731	1.757512	-0.375602
C	0.730073	-1.851616	0.633499
C	0.868240	-1.487189	-1.713113
C	-5.586977	1.271247	0.041028
C	0.988397	-3.201202	0.444234
C	1.127655	-2.830038	-1.926345
C	1.410586	3.628342	-0.467668
C	1.181190	-3.682652	-0.838324
C	0.806869	4.395264	1.362533
H	-1.621380	2.535559	0.184348
H	-1.836913	0.388852	-1.974203
H	-1.572934	2.135715	-2.186585
H	-3.194957	1.024659	1.377651
H	-3.164386	-0.092782	0.026588
H	2.447767	1.102050	-0.462192
H	1.941673	0.815960	1.203595
H	-4.117284	1.690632	-1.464680
H	-4.102707	2.818338	-0.129161
H	0.828367	-0.824283	-2.565762
H	-5.734457	0.223666	-0.225354
H	-5.726899	1.358040	1.119333
H	-6.375327	1.848377	-0.441526
H	1.038369	-3.866616	1.294197
H	1.285202	-3.205391	-2.927455
H	1.694170	3.477218	-1.497228
H	0.488295	5.089173	2.124540

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	1.726998
Cl2	C21	1.724068
O3	C9	1.417640
O3	C8	1.392422
O4	C10	1.411752
O4	C8	1.400411
N5	C12	1.435783
N5	C20	1.342419
N5	N6	1.336284
N6	C22	1.309802
N7	C22	1.350905
N7	C20	1.307431
C8	C12	1.536451
C8	C13	1.525759
C9	C10	1.521593
C9	C11	1.514106
C9	H23	1.099107
C10	H24	1.098703
C10	H25	1.089582
C11	C14	1.524672
C11	H27	1.094820
C11	H26	1.093082
C12	H28	1.091360
C12	H29	1.087651
C13	C15	1.394441
C13	C16	1.391053
C14	C17	1.521550
C14	H30	1.094790
C14	H31	1.094032
C15	C18	1.387060
C16	C19	1.384199
C16	H32	1.080761
C17	H33	1.090933
C17	H34	1.090804
C17	H35	1.089694
C18	C21	1.383444
C18	H36	1.080606
C19	C21	1.383332
C19	H37	1.080709
C20	H38	1.078542
C22	H39	1.078728

Total SCF energy

	Value	Units
Total Energy	-1817.01887798	Eh
Nuclear Repulsion	2151.87672526	Eh
Electronic Energy	-3968.89560325	Eh
One Electron Energy	-6768.95217331	Eh
Two Electron Energy	2800.05657007	Eh
Potential Energy	-3628.93519792	Eh
Kinetic Energy	1811.91631993	Eh
Virial Ratio	2.00281611
Dispersion correction	-0.021252124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.02583	28.46677	-0.55906
y	25.07327	-25.62349	-0.55022
z	-7.53944	6.51669	-1.02275
μ [Debye]			3.27617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01887798	Eh
Nuclear Repulsion	2151.87672526	Eh
Dispersion correction	-0.021252124	Eh

Report data

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