bromuconazole_cis_CONF13_gas

Title:	bromuconazole_cis_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210359
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H12BrCl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
bromuconazole_cis_CONF13_gas
Br	-4.116390	0.212877	-0.096214
Cl	0.972966	1.844169	2.074780
Cl	5.288311	1.335236	-1.006300
O	-1.076454	-0.493839	-1.246041
N	0.095528	-2.130560	0.797836
N	-0.394303	-3.159492	0.100626
N	1.745976	-3.538592	0.655205
C	-0.561891	0.096094	-0.072016
C	-1.462804	1.334306	0.193944
C	-2.587329	1.202369	-0.822789
C	-0.685254	-0.950627	1.050693
C	-1.898971	0.420061	-1.921277
C	0.904089	0.459461	-0.287254
C	1.659597	1.215535	0.607380
C	1.575169	-0.038852	-1.401509
C	3.001548	1.492695	0.395918
C	2.913799	0.219415	-1.637132
C	1.377802	-2.372984	1.116323
C	3.621824	0.993358	-0.735119
C	0.625765	-3.978351	0.041793
H	-0.920653	2.257895	-0.017975
H	-1.812261	1.402827	1.222147
H	-2.975712	2.164383	-1.155072
H	-1.726891	-1.250699	1.154532
H	-0.361829	-0.519097	1.996971
H	-2.567826	-0.127962	-2.583245
H	-1.311868	1.123322	-2.532231
H	1.033391	-0.661081	-2.098656
H	3.553106	2.088354	1.109320
H	3.401907	-0.188553	-2.510813
H	1.987816	-1.683959	1.681204
H	0.559642	-4.933092	-0.456123

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C10	1.960876
Cl2	C14	1.737788
Cl3	C19	1.722672
O4	C8	1.411074
O4	C12	1.402744
N5	C11	1.437289
N5	C18	1.343291
N5	N6	1.335941
N6	C20	1.309401
N7	C20	1.350753
N7	C18	1.306455
C8	C9	1.554203
C8	C11	1.539909
C8	C13	1.525602
C9	C10	1.521746
C9	H21	1.091721
C9	H22	1.088125
C10	C12	1.514106
C10	H23	1.089369
C11	H25	1.089157
C11	H24	1.088960
C12	H27	1.101150
C12	H26	1.088989
C13	C14	1.393847
C13	C15	1.392921
C14	C16	1.386494
C15	C17	1.383528
C15	H28	1.080142
C16	C19	1.383230
C16	H29	1.080726
C17	C19	1.383443
C17	H30	1.080743
C18	H31	1.079798
C20	H32	1.078806

Total SCF energy

	Value	Units
Total Energy	-4236.76615512	Eh
Nuclear Repulsion	2312.64599670	Eh
Electronic Energy	-6549.41215182	Eh
One Electron Energy	-10464.61417225	Eh
Two Electron Energy	3915.20202043	Eh
Potential Energy	-8465.45318298	Eh
Kinetic Energy	4228.68702786	Eh
Virial Ratio	2.00191055
Dispersion correction	-0.020460297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.73255	-28.99938	-0.26683
y	-6.60921	8.25510	1.64589
z	-4.50661	4.19509	-0.31152
μ [Debye]			4.31148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4236.76615512	Eh
Final Single Point Energy	-4236.78661542
Nuclear Repulsion	2312.6459967	Eh
Dispersion correction	-0.020460297	Eh

Report data

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