propiconazole_RS_CONF12_gas

Title:	propiconazole_RS_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207078
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_CONF12_gas
Cl	0.500070	-1.331270	-2.329236
Cl	4.853579	0.459532	0.162460
O	-1.637377	-1.296311	-0.282229
O	-1.695464	0.305795	1.252360
N	-1.268336	2.280461	-0.851865
N	-0.250205	2.748127	-1.580779
N	-0.849919	4.244937	-0.023398
C	-1.170095	-0.019702	-0.007082
C	-1.605025	-2.008066	0.940351
C	-1.848432	-0.898473	1.979482
C	-2.643747	-3.109166	0.925322
C	-1.758192	0.943235	-1.041113
C	0.355286	0.054657	0.022724
C	-2.597638	-3.968767	2.183361
C	1.164119	-0.492433	-0.971092
C	0.988637	0.750169	1.047418
C	-3.622519	-5.093102	2.154627
C	2.544777	-0.376144	-0.931000
C	2.364267	0.885843	1.107030
C	-1.608624	3.184851	0.079383
C	3.136115	0.312675	0.112794
C	-0.035115	3.926548	-1.052017
H	-0.607955	-2.447111	1.086466
H	-2.861145	-0.930947	2.391627
H	-1.137984	-0.951598	2.809051
H	-2.477136	-3.739243	0.047536
H	-3.637876	-2.665502	0.809545
H	-2.845934	0.929204	-0.958040
H	-1.485430	0.630717	-2.046488
H	-2.768274	-3.349098	3.069500
H	-1.595222	-4.391168	2.299972
H	0.388598	1.212562	1.818160
H	-4.637591	-4.702111	2.072190
H	-3.456416	-5.756301	1.304677
H	-3.575108	-5.698369	3.059383
H	3.148539	-0.812698	-1.713544
H	2.826189	1.435883	1.914400
H	-2.401803	3.027403	0.793000
H	0.734557	4.583975	-1.424149

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	1.728920
Cl2	C21	1.724447
O3	C9	1.415042
O3	C8	1.387007
O4	C10	1.415050
O4	C8	1.402909
N5	C12	1.436644
N5	C20	1.341991
N5	N6	1.336644
N6	C22	1.309400
N7	C22	1.350309
N7	C20	1.307662
C8	C12	1.530466
C8	C13	1.527483
C9	C10	1.539557
C9	C11	1.513800
C9	H23	1.099208
C10	H24	1.093849
C10	H25	1.093501
C11	C14	1.524369
C11	H27	1.094776
C11	H26	1.093282
C12	H28	1.091000
C12	H29	1.087587
C13	C15	1.393265
C13	C16	1.390995
C14	C17	1.521623
C14	H30	1.094691
C14	H31	1.094010
C15	C18	1.386127
C16	C19	1.383589
C16	H32	1.080693
C17	H33	1.090890
C17	H34	1.090797
C17	H35	1.089578
C18	C21	1.383350
C18	H36	1.080501
C19	C21	1.383031
C19	H37	1.080630
C20	H38	1.078505
C22	H39	1.078465

Total SCF energy

	Value	Units
Total Energy	-1817.01872449	Eh
Nuclear Repulsion	2176.70682873	Eh
Electronic Energy	-3993.72555321	Eh
One Electron Energy	-6818.72156725	Eh
Two Electron Energy	2824.99601403	Eh
Potential Energy	-3628.94159303	Eh
Kinetic Energy	1811.92286855	Eh
Virial Ratio	2.00281240
Dispersion correction	-0.021993841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.02987	31.12079	-0.90909
y	-20.50498	19.06481	-1.44017
z	19.15338	-18.18913	0.96425
μ [Debye]			4.97460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01872449	Eh
Final Single Point Energy	-1817.04071833
Nuclear Repulsion	2176.70682873	Eh
Dispersion correction	-0.021993841	Eh

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