BROMUCONAZOL_R_4

Title:	BROMUCONAZOL_R_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285718
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C13H13BrCl2N3O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

33
BROMUCONAZOL_R_4
Br	3.092543	-1.451909	-0.581732
Cl	-0.753928	-0.527372	2.853111
Cl	-3.420616	-3.319203	-0.818570
O	1.264166	1.342422	-0.801505
N	-0.974770	2.671242	0.223717
N	-0.728778	3.757145	-0.541978
N	-2.729924	2.973335	-0.928218
C	0.737948	0.894332	0.434052
C	1.954883	0.430347	1.272308
C	3.070772	0.310758	0.242284
C	0.067102	2.121938	1.089739
C	2.685270	1.382300	-0.754601
C	-0.290872	-0.203351	0.161996
C	-1.007553	-0.861664	1.164248
C	-0.577047	-0.558066	-1.154197
C	-1.967498	-1.818006	0.870588
C	-1.529468	-1.509354	-1.471361
C	-2.176030	2.188462	-0.002952
C	-2.227788	-2.135441	-0.451851
C	-1.806707	3.930723	-1.237359
H	1.775792	-0.492299	1.812492
H	2.227614	1.195361	2.003391
H	4.059386	0.453842	0.665475
H	0.793965	2.920613	1.212037
H	-0.376285	1.881809	2.052366
H	3.026842	2.360953	-0.396452
H	3.063102	1.221870	-1.760580
H	-0.016943	-0.079336	-1.943820
H	-2.497697	-2.316484	1.669557
H	-1.720869	-1.773719	-2.502001
H	-2.623489	1.327785	0.467002
H	-1.963076	4.717237	-1.956347
H	-3.654913	2.869322	-1.314662

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Br1	C10	1.945886
Cl2	C14	1.740211
Cl3	C19	1.720062
O4	C12	1.422437
O4	C8	1.415730
N5	C11	1.461926
N5	N6	1.351291
N5	C18	1.314337
N6	C20	1.294455
N7	C20	1.365463
N7	C18	1.333770
N7	H33	1.007850
C8	C9	1.548834
C8	C11	1.544984
C8	C13	1.528854
C9	C10	1.523305
C9	H22	1.092754
C9	H21	1.084042
C10	C12	1.513471
C10	H23	1.084860
C11	H24	1.086816
C11	H25	1.086694
C12	H26	1.096679
C12	H27	1.086503
C13	C14	1.396967
C13	C15	1.392869
C14	C16	1.386478
C15	C17	1.382985
C15	H28	1.080002
C16	C19	1.384688
C16	H29	1.080714
C17	C19	1.385293
C17	H30	1.081084
C18	H31	1.077887
C20	H32	1.077033

Total SCF energy

	Value	Units
Total Energy	-4237.14472002	Eh
Nuclear Repulsion	2375.61360419	Eh
Electronic Energy	-6612.75832421	Eh
One Electron Energy	-10567.72754682	Eh
Two Electron Energy	3954.96922261	Eh
Potential Energy	-8466.11422555	Eh
Kinetic Energy	4228.96950553	Eh
Virial Ratio	2.00193315
Dispersion correction	-0.021362838	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-21.16824	18.37408	-2.79416
y	32.14289	-27.68375	4.45913
z	2.66165	-3.02711	-0.36547
μ [Debye]			13.40778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4237.14472002	Eh
Final Single Point Energy	-4237.16615713
Nuclear Repulsion	2375.61360419	Eh
Zero point vibrational energy	0.25398873	Eh
Dispersion correction	-0.021362838	Eh


Total enthalpy	-4236.8938272	Eh
Final Gibbs free energy	-4236.95721783	Eh

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