bromuconazole_cis_CONF1_gas

Title:	bromuconazole_cis_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438615
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H12BrCl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
bromuconazole_cis_CONF1_gas
Br	-4.130402	0.240324	-0.188616
Cl	0.933651	1.746846	2.148218
Cl	5.291005	1.297456	-0.884683
O	-1.088910	-0.467805	-1.263888
N	0.083816	-2.121188	0.761553
N	1.297120	-2.235219	1.311795
N	0.919699	-3.927817	-0.109021
C	-0.581782	0.100971	-0.068636
C	-1.479567	1.340233	0.200695
C	-2.578137	1.244567	-0.847901
C	-0.738015	-0.971254	1.021049
C	-1.868224	0.480880	-1.944807
C	0.889176	0.451292	-0.258641
C	1.640203	1.160512	0.675875
C	1.565104	-0.004090	-1.386647
C	2.987023	1.427200	0.493975
C	2.909858	0.246876	-1.595109
C	-0.121531	-3.136517	-0.091187
C	3.615304	0.967759	-0.649290
C	1.759443	-3.330972	0.763604
H	-0.922470	2.262488	0.025270
H	-1.853818	1.387708	1.221245
H	-2.953137	2.216553	-1.165936
H	-1.783759	-1.277060	1.072214
H	-0.451901	-0.579969	1.994133
H	-2.523264	-0.033222	-2.646708
H	-1.242995	1.186835	-2.512580
H	1.027850	-0.585963	-2.120842
H	3.537774	1.980220	1.241151
H	3.402655	-0.124433	-2.482355
H	-1.030569	-3.254371	-0.659337
H	2.736203	-3.718917	1.006044

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	1.962826
Cl2	C14	1.735165
Cl3	C19	1.723973
O4	C8	1.417502
O4	C12	1.403917
N5	N6	1.337115
N5	C11	1.437043
N5	C18	1.341725
N6	C20	1.309554
N7	C20	1.350136
N7	C18	1.307912
C8	C11	1.536714
C8	C9	1.553811
C8	C13	1.523990
C9	C10	1.521697
C9	H21	1.091643
C9	H22	1.088044
C10	C12	1.513406
C10	H23	1.089279
C11	H25	1.087133
C11	H24	1.090741
C12	H27	1.100750
C12	H26	1.089056
C13	C14	1.392966
C13	C15	1.391635
C14	C16	1.384967
C15	C17	1.383764
C15	H28	1.079935
C16	H29	1.080477
C16	C19	1.383068
C17	C19	1.382715
C17	H30	1.080706
C18	H31	1.078441
C20	H32	1.078582

Total SCF energy

	Value	Units
Total Energy	-4236.76962081	Eh
Nuclear Repulsion	2319.00845036	Eh
Electronic Energy	-6555.77807116	Eh
One Electron Energy	-10477.49132112	Eh
Two Electron Energy	3921.71324996	Eh
Potential Energy	-8465.46064969	Eh
Kinetic Energy	4228.69102888	Eh
Virial Ratio	2.00191042
Dispersion correction	-0.020547250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.06140	-28.87565	-0.81425
y	-6.87172	8.23234	1.36061
z	-4.69161	4.12544	-0.56617
μ [Debye]			4.27960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4236.76962081	Eh
Final Single Point Energy	-4236.79016806
Nuclear Repulsion	2319.00845036	Eh
Dispersion correction	-0.020547250	Eh

Report data

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