propiconazole_RR_CONF77_gas

Title:	propiconazole_RR_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434867
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF77_gas
Cl	2.452050	-0.567975	-1.833595
Cl	0.704740	-5.400108	-0.440436
O	-1.000153	0.908828	0.671919
O	0.212780	1.249798	-1.181388
N	1.237420	2.596947	1.062930
N	0.618171	3.138031	2.116765
N	1.229409	4.733129	0.662791
C	0.215764	0.607503	0.056189
C	-1.856074	1.582600	-0.241565
C	-1.133963	1.386783	-1.568904
C	-3.256163	1.006810	-0.203750
C	1.357880	1.175322	0.909449
C	0.363215	-0.905749	-0.094557
C	-3.960698	1.176508	1.136258
C	1.324036	-1.500865	-0.911159
C	-0.473739	-1.754496	0.623841
C	-5.371940	0.607780	1.119280
C	1.431784	-2.879299	-1.022958
C	-0.382626	-3.132172	0.532674
C	1.588154	3.563942	0.200834
C	0.572908	-3.687354	-0.299968
C	0.639922	4.416954	1.836459
H	-1.884042	2.646182	0.028458
H	-1.492159	0.489845	-2.091708
H	-1.220813	2.239845	-2.240909
H	-3.216864	-0.053579	-0.475612
H	-3.843071	1.501911	-0.985632
H	2.321193	0.941340	0.457325
H	1.331461	0.724021	1.899730
H	-3.994242	2.238141	1.396978
H	-3.376404	0.692404	1.921771
H	-1.222238	-1.323734	1.273096
H	-5.863616	0.732511	2.083737
H	-5.991467	1.101116	0.368453
H	-5.366920	-0.458922	0.889023
H	2.180423	-3.313385	-1.670128
H	-1.049009	-3.764449	1.102038
H	2.097169	3.368029	-0.729562
H	0.222374	5.152639	2.505904

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	1.730199
Cl2	C21	1.723554
O3	C9	1.421627
O3	C8	1.395842
O4	C8	1.394327
O4	C10	1.408066
N5	C12	1.434951
N5	N6	1.336716
N5	C20	1.342126
N6	C22	1.309461
N7	C20	1.307326
N7	C22	1.350910
C8	C13	1.527874
C8	C12	1.534568
C9	C11	1.514336
C9	C10	1.523685
C9	H23	1.097680
C10	H25	1.089426
C10	H24	1.098238
C11	C14	1.523413
C11	H27	1.095867
C11	H26	1.095390
C12	H28	1.089558
C12	H29	1.088589
C13	C15	1.394338
C13	C16	1.391747
C14	H30	1.093693
C14	H31	1.092148
C14	C17	1.521625
C15	C18	1.387151
C16	C19	1.383692
C16	H32	1.080434
C17	H33	1.089716
C17	H35	1.091282
C17	H34	1.091300
C18	H36	1.080611
C18	C21	1.383234
C19	C21	1.383678
C19	H37	1.080748
C20	H38	1.078478
C22	H39	1.078766

Total SCF energy

	Value	Units
Total Energy	-1817.01960739	Eh
Nuclear Repulsion	2157.35360761	Eh
Electronic Energy	-3974.37321500	Eh
One Electron Energy	-6779.77773136	Eh
Two Electron Energy	2805.40451636	Eh
Potential Energy	-3628.94526227	Eh
Kinetic Energy	1811.92565489	Eh
Virial Ratio	2.00281135
Dispersion correction	-0.021592885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.89844	32.06598	-0.83246
y	20.11504	-20.93773	-0.82269
z	8.61098	-9.02293	-0.41195
μ [Debye]			3.15379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01960739	Eh
Final Single Point Energy	-1817.04120027
Nuclear Repulsion	2157.35360761	Eh
Dispersion correction	-0.021592885	Eh

Report data

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