propiconazole_RS_CONF104_gas

Title:	propiconazole_RS_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207084
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_CONF104_gas
Cl	1.283929	-0.323127	-2.441036
Cl	5.801160	-0.236491	0.379651
O	-0.836065	-0.715120	-0.452452
O	-0.718777	0.251230	1.558869
N	-2.024127	1.877371	-0.354002
N	-2.735132	1.662771	-1.464670
N	-4.087399	2.229648	0.232198
C	-0.220727	0.312016	0.256161
C	-1.497307	-1.602908	0.437082
C	-1.042911	-1.101238	1.807968
C	-3.001008	-1.557286	0.220331
C	-0.602956	1.678915	-0.326166
C	1.300319	0.157454	0.249575
C	-3.736011	-2.682558	0.938505
C	2.036501	-0.129218	-0.899417
C	2.011209	0.343644	1.431363
C	-5.240494	-2.619101	0.717941
C	3.417995	-0.252195	-0.863587
C	3.388670	0.225419	1.491822
C	-2.848620	2.210355	0.651324
C	4.085131	-0.079415	0.335819
C	-3.962888	1.887036	-1.068593
H	-1.129145	-2.617620	0.249931
H	-1.824634	-1.134533	2.567156
H	-0.171779	-1.654313	2.178354
H	-3.197402	-1.618784	-0.853003
H	-3.395864	-0.590780	0.549148
H	-0.236192	1.772224	-1.345843
H	-0.135242	2.462217	0.272683
H	-3.530655	-2.645774	2.013451
H	-3.354915	-3.648800	0.593601
H	1.470904	0.586277	2.335766
H	-5.651729	-1.674569	1.076403
H	-5.486754	-2.701196	-0.341525
H	-5.755424	-3.425098	1.240401
H	3.964111	-0.479384	-1.767998
H	3.911547	0.369368	2.426625
H	-2.505549	2.430782	1.649583
H	-4.801420	1.806468	-1.742300

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	1.726428
Cl2	C21	1.723760
O3	C9	1.420098
O3	C8	1.391324
O4	C10	1.412899
O4	C8	1.395993
N5	C12	1.435231
N5	C20	1.342143
N5	N6	1.336101
N6	C22	1.309411
N7	C22	1.350905
N7	C20	1.307904
C8	C12	1.534150
C8	C13	1.528893
C9	C10	1.528881
C9	C11	1.519927
C9	H23	1.095541
C10	H25	1.096334
C10	H24	1.090214
C11	C14	1.523890
C11	H27	1.094608
C11	H26	1.092885
C12	H29	1.091301
C12	H28	1.087641
C13	C15	1.394391
C13	C16	1.391637
C14	C17	1.521888
C14	H30	1.095004
C14	H31	1.094448
C15	C18	1.387419
C16	C19	1.383847
C16	H32	1.081085
C17	H34	1.090803
C17	H33	1.090757
C17	H35	1.089839
C18	C21	1.383292
C18	H36	1.080656
C19	C21	1.383591
C19	H37	1.080730
C20	H38	1.078335
C22	H39	1.078660

Total SCF energy

	Value	Units
Total Energy	-1817.01838901	Eh
Nuclear Repulsion	2163.48138092	Eh
Electronic Energy	-3980.49976993	Eh
One Electron Energy	-6792.21123648	Eh
Two Electron Energy	2811.71146655	Eh
Potential Energy	-3628.93577530	Eh
Kinetic Energy	1811.91738629	Eh
Virial Ratio	2.00281525
Dispersion correction	-0.022189038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.41603	40.00351	0.58749
y	-11.28185	10.68039	-0.60146
z	13.26012	-12.20835	1.05177
μ [Debye]			3.42258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01838901	Eh
Final Single Point Energy	-1817.04057805
Nuclear Repulsion	2163.48138092	Eh
Dispersion correction	-0.022189038	Eh

Report data

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