propiconazole_RR_CONF110_gas

Title:	propiconazole_RR_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207450
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_RR_CONF110_gas
Cl	0.334155	-1.089354	2.279578
Cl	0.576560	-5.216481	-1.077968
O	-0.513681	1.192668	0.634161
O	0.156934	1.399653	-1.472780
N	1.858999	2.686815	0.414761
N	1.739054	3.203123	1.641113
N	1.850929	4.838332	0.110495
C	0.460117	0.776382	-0.259224
C	-1.710272	1.458548	-0.075760
C	-1.249790	1.497855	-1.545219
C	-2.781911	0.417697	0.201269
C	1.835560	1.268829	0.198519
C	0.482948	-0.744312	-0.428031
C	-4.116802	0.770433	-0.444565
C	0.423864	-1.634529	0.643869
C	0.601538	-1.290338	-1.702721
C	-5.191069	-0.268958	-0.159812
C	0.451352	-3.007825	0.448716
C	0.630920	-2.656363	-1.922428
C	1.918150	3.678296	-0.488244
C	0.549534	-3.510187	-0.836546
C	1.740431	4.491817	1.411500
H	-2.066070	2.441364	0.250460
H	-1.671995	0.662488	-2.118158
H	-1.506189	2.427050	-2.053969
H	-2.911942	0.326566	1.282801
H	-2.444622	-0.562077	-0.153796
H	2.574400	0.997366	-0.557340
H	2.117914	0.786575	1.131811
H	-3.997665	0.874495	-1.528109
H	-4.449203	1.748741	-0.084044
H	0.669289	-0.626406	-2.553402
H	-5.364079	-0.373676	0.912088
H	-6.140186	0.000767	-0.622398
H	-4.903736	-1.249375	-0.542312
H	0.398628	-3.675391	1.296906
H	0.716812	-3.049051	-2.925631
H	2.014761	3.506483	-1.548432
H	1.665822	5.211502	2.211501

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	1.726501
Cl2	C21	1.723501
O3	C9	1.416513
O3	C8	1.385537
O4	C10	1.412007
O4	C8	1.397535
N5	C12	1.434571
N5	C20	1.342368
N5	N6	1.336001
N6	C22	1.308991
N7	C22	1.350887
N7	C20	1.307169
C8	C12	1.530972
C8	C13	1.530205
C9	C10	1.540422
C9	C11	1.519383
C9	H23	1.094961
C10	H24	1.097431
C10	H25	1.089941
C11	C14	1.524289
C11	H27	1.095350
C11	H26	1.093126
C12	H28	1.091283
C12	H29	1.087808
C13	C15	1.394614
C13	C16	1.391777
C14	C17	1.521666
C14	H30	1.095030
C14	H31	1.094327
C15	C18	1.387365
C16	C19	1.383893
C16	H32	1.081228
C17	H35	1.090910
C17	H33	1.090811
C17	H34	1.089752
C18	C21	1.383440
C18	H36	1.080671
C19	C21	1.383755
C19	H37	1.080739
C20	H38	1.078356
C22	H39	1.078663

Total SCF energy

	Value	Units
Total Energy	-1817.01708761	Eh
Nuclear Repulsion	2168.96377666	Eh
Electronic Energy	-3985.98086426	Eh
One Electron Energy	-6803.01399777	Eh
Two Electron Energy	2817.03313351	Eh
Potential Energy	-3628.94137046	Eh
Kinetic Energy	1811.92428286	Eh
Virial Ratio	2.00281072
Dispersion correction	-0.021805575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.16010	24.31625	-0.84385
y	17.70884	-18.62976	-0.92092
z	-8.44608	7.36100	-1.08509
μ [Debye]			4.20557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01708761	Eh
Final Single Point Energy	-1817.03889318
Nuclear Repulsion	2168.96377666	Eh
Dispersion correction	-0.021805575	Eh

Report data

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