propiconazole_RS_CONF34_gas

Title:	propiconazole_RS_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207021
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_CONF34_gas
Cl	1.137540	-0.246715	-2.425860
Cl	5.723847	-0.605192	0.255035
O	-0.950474	-0.504658	-0.356884
O	-0.655736	0.463508	1.650231
N	-1.944348	2.092495	-0.335457
N	-2.577852	2.694816	0.676100
N	-4.051965	1.974493	-0.854501
C	-0.223477	0.471802	0.320279
C	-1.546034	-1.376340	0.589839
C	-1.712922	-0.459988	1.793425
C	-2.834294	-1.941242	0.031673
C	-0.530723	1.844841	-0.303792
C	1.275097	0.194107	0.273643
C	-3.523769	-2.887529	1.008480
C	1.949338	-0.134491	-0.901686
C	2.032138	0.282676	1.437922
C	-4.793018	-3.490636	0.425311
C	3.313917	-0.382310	-0.913239
C	3.395166	0.044385	1.450519
C	-2.840854	1.660053	-1.235137
C	4.028637	-0.293120	0.267651
C	-3.835859	2.603820	0.321262
H	-0.851572	-2.195379	0.828165
H	-2.681872	0.053548	1.780596
H	-1.607179	-0.979088	2.747044
H	-2.617181	-2.473216	-0.898760
H	-3.507095	-1.116943	-0.226229
H	-0.139069	1.900044	-1.318723
H	-0.056495	2.627657	0.285811
H	-3.771212	-2.355846	1.932540
H	-2.835038	-3.688343	1.294322
H	1.539777	0.541317	2.363970
H	-5.281315	-4.156138	1.136690
H	-5.509265	-2.714399	0.152935
H	-4.578430	-4.069340	-0.474199
H	3.809459	-0.643215	-1.837397
H	3.955755	0.117954	2.371542
H	-2.565129	1.134324	-2.135633
H	-4.628146	3.016139	0.926252

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	1.730525
Cl2	C21	1.723742
O3	C9	1.418029
O3	C8	1.393036
O4	C10	1.411025
O4	C8	1.398459
N5	C12	1.435504
N5	C20	1.341698
N5	N6	1.336924
N6	C22	1.310256
N7	C22	1.350990
N7	C20	1.307878
C8	C12	1.539188
C8	C13	1.524799
C9	C10	1.521897
C9	C11	1.513366
C9	H23	1.099955
C10	H24	1.096699
C10	H25	1.090888
C11	C14	1.524791
C11	H27	1.094826
C11	H26	1.093545
C12	H28	1.089277
C12	H29	1.088726
C13	C15	1.394265
C13	C16	1.391582
C14	C17	1.521452
C14	H30	1.094441
C14	H31	1.094239
C15	C18	1.386948
C16	C19	1.383758
C16	H32	1.080222
C17	H35	1.090901
C17	H34	1.090753
C17	H33	1.089673
C18	C21	1.383214
C18	H36	1.080602
C19	C21	1.383608
C19	H37	1.080720
C20	H38	1.078568
C22	H39	1.078767

Total SCF energy

	Value	Units
Total Energy	-1817.01985564	Eh
Nuclear Repulsion	2158.22722589	Eh
Electronic Energy	-3975.24708154	Eh
One Electron Energy	-6781.57645297	Eh
Two Electron Energy	2806.32937144	Eh
Potential Energy	-3628.93978651	Eh
Kinetic Energy	1811.91993087	Eh
Virial Ratio	2.00281465
Dispersion correction	-0.021906583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.49909	38.87908	0.37999
y	-12.98370	12.15122	-0.83248
z	11.29225	-10.86161	0.43064
μ [Debye]			2.57070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01985564	Eh
Final Single Point Energy	-1817.04176223
Nuclear Repulsion	2158.22722589	Eh
Dispersion correction	-0.021906583	Eh

Report data

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