propiconazole_RS_CONF30_gas

Title:	propiconazole_RS_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434672
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_RS_CONF30_gas
Cl	-0.003277	-1.686986	-1.882860
Cl	4.783468	0.265826	-0.611205
O	-1.680175	-1.225021	0.546339
O	-1.422123	0.649018	1.715024
N	-1.421879	2.160087	-0.771188
N	-0.559846	2.440421	-1.753395
N	-0.864631	4.234310	-0.443852
C	-1.162180	0.059759	0.466999
C	-1.411851	-1.681315	1.860401
C	-1.515237	-0.383999	2.676372
C	-2.389500	-2.755862	2.288041
C	-1.941714	0.831705	-0.600738
C	0.339452	0.070113	0.185825
C	-2.194582	-4.124944	1.641339
C	0.927594	-0.671905	-0.836203
C	1.174687	0.891593	0.935542
C	-2.528174	-4.197686	0.157300
C	2.290479	-0.620616	-1.082281
C	2.537218	0.966102	0.705920
C	-1.586286	3.241068	0.006664
C	3.088376	0.199333	-0.304501
C	-0.254352	3.692163	-1.519282
H	-0.387069	-2.076626	1.912517
H	-2.475446	-0.301951	3.194788
H	-0.715735	-0.304453	3.418003
H	-3.409209	-2.394381	2.119916
H	-2.281035	-2.869056	3.371774
H	-2.990821	0.878654	-0.305151
H	-1.877169	0.325271	-1.560802
H	-2.820590	-4.839849	2.181157
H	-1.163373	-4.453082	1.804020
H	0.746930	1.502075	1.717728
H	-1.845338	-3.606867	-0.449332
H	-2.475410	-5.228331	-0.194440
H	-3.538875	-3.835705	-0.037661
H	2.720236	-1.209777	-1.879582
H	3.158409	1.617401	1.304001
H	-2.231560	3.253560	0.870816
H	0.429508	4.237209	-2.150566

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	1.729856
Cl2	C21	1.723898
O3	C9	1.416672
O3	C8	1.387542
O4	C10	1.414208
O4	C8	1.404408
N5	C20	1.341866
N5	C12	1.436621
N5	N6	1.336570
N6	C22	1.309578
N7	C22	1.350153
N7	C20	1.307777
C8	C13	1.527765
C8	C12	1.530894
C9	H23	1.099620
C9	C11	1.514373
C9	C10	1.536075
C10	H24	1.094298
C10	H25	1.093411
C11	C14	1.526631
C11	H27	1.095014
C11	H26	1.094870
C12	H29	1.087366
C12	H28	1.090964
C13	C15	1.393213
C13	C16	1.390871
C14	H30	1.092876
C14	C17	1.522809
C14	H31	1.094318
C15	C18	1.385872
C16	C19	1.383752
C16	H32	1.080500
C17	H34	1.090291
C17	H35	1.091126
C17	H33	1.087812
C18	C21	1.383437
C18	H36	1.080505
C19	C21	1.382990
C19	H37	1.080634
C20	H38	1.078561
C22	H39	1.078545

Total SCF energy

	Value	Units
Total Energy	-1817.01749537	Eh
Nuclear Repulsion	2209.05235069	Eh
Electronic Energy	-4026.06984606	Eh
One Electron Energy	-6883.48441620	Eh
Two Electron Energy	2857.41457014	Eh
Potential Energy	-3628.93672824	Eh
Kinetic Energy	1811.91923287	Eh
Virial Ratio	2.00281374
Dispersion correction	-0.023072791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.44593	25.76009	-0.68585
y	-15.80790	14.66128	-1.14663
z	17.70891	-16.40511	1.30380
μ [Debye]			4.74510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01749537	Eh
Final Single Point Energy	-1817.04056816
Nuclear Repulsion	2209.05235069	Eh
Dispersion correction	-0.023072791	Eh

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