propiconazole_RR_CONF197_gas

Title:	propiconazole_RR_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207398
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_CONF197_gas
Cl	0.408049	-1.159466	2.399511
Cl	1.116161	-5.400042	-0.743533
O	-0.683280	0.896466	0.632773
O	0.026912	1.113406	-1.478547
N	1.499023	2.654361	0.396020
N	1.808415	3.516271	-0.577081
N	0.877475	4.592759	1.156730
C	0.359944	0.577050	-0.239731
C	-1.768166	1.476604	-0.082472
C	-1.377869	1.209068	-1.533860
C	-3.071006	0.854679	0.389890
C	1.662950	1.238880	0.229577
C	0.543317	-0.936561	-0.324674
C	-4.328853	1.595729	-0.054886
C	0.565870	-1.773130	0.790154
C	0.733229	-1.529228	-1.569163
C	-4.616229	1.559563	-1.550356
C	0.740372	-3.143585	0.667218
C	0.909719	-2.893761	-1.717535
C	0.936600	3.313502	1.421097
C	0.905718	-3.696069	-0.590293
C	1.423496	4.663446	-0.076997
H	-1.781218	2.556964	0.116131
H	-1.829777	0.279428	-1.904850
H	-1.636826	2.018991	-2.214113
H	-3.049360	0.835891	1.481895
H	-3.112538	-0.190846	0.066720
H	2.450389	1.070217	-0.503388
H	1.980828	0.799552	1.174822
H	-4.275417	2.635005	0.282665
H	-5.177805	1.157454	0.474336
H	0.740736	-0.903533	-2.450732
H	-3.882576	2.119214	-2.131147
H	-4.629887	0.536259	-1.929529
H	-5.589071	1.999798	-1.768505
H	0.747665	-3.769952	1.547795
H	1.049940	-3.325204	-2.698438
H	0.598751	2.824842	2.321458
H	1.545728	5.588859	-0.617793

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	1.729601
Cl2	C21	1.723744
O3	C9	1.423065
O3	C8	1.396999
O4	C10	1.409120
O4	C8	1.390415
N5	C12	1.434629
N5	C20	1.342226
N5	N6	1.336240
N6	C22	1.309296
N7	C22	1.351006
N7	C20	1.307625
C8	C12	1.534957
C8	C13	1.527043
C9	C10	1.526576
C9	C11	1.518983
C9	H23	1.098541
C10	H24	1.098219
C10	H25	1.088934
C11	C14	1.526159
C11	H27	1.095119
C11	H26	1.092381
C12	H29	1.089745
C12	H28	1.088919
C13	C15	1.393986
C13	C16	1.391429
C14	C17	1.523261
C14	H30	1.094025
C14	H31	1.092191
C15	C18	1.386979
C16	C19	1.383876
C16	H32	1.081071
C17	H34	1.091380
C17	H33	1.090309
C17	H35	1.089870
C18	C21	1.383442
C18	H36	1.080650
C19	C21	1.383614
C19	H37	1.080729
C20	H38	1.078694
C22	H39	1.078791

Total SCF energy

	Value	Units
Total Energy	-1817.01683165	Eh
Nuclear Repulsion	2164.97349713	Eh
Electronic Energy	-3981.99032878	Eh
One Electron Energy	-6794.98997280	Eh
Two Electron Energy	2812.99964402	Eh
Potential Energy	-3628.93893824	Eh
Kinetic Energy	1811.92210659	Eh
Virial Ratio	2.00281178
Dispersion correction	-0.021906619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.26359	25.40481	-0.85878
y	24.24124	-25.08785	-0.84661
z	-10.40519	9.96178	-0.44341
μ [Debye]			3.26587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01683165	Eh
Final Single Point Energy	-1817.03873827
Nuclear Repulsion	2164.97349713	Eh
Dispersion correction	-0.021906619	Eh

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