bromuconazole_cis_CONF14_gas

Title:	bromuconazole_cis_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210358
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_CONF14_gas
Br	-4.175147	0.342930	-0.203149
Cl	0.937850	1.595322	2.168973
Cl	5.262710	1.186153	-0.916837
O	-1.156714	-0.401135	-1.338169
N	0.137014	-2.096670	0.774407
N	0.028590	-2.999783	-0.202795
N	1.929818	-3.314028	0.946662
C	-0.634886	0.086654	-0.119751
C	-1.493283	1.340653	0.215863
C	-2.598604	1.327718	-0.828851
C	-0.808927	-1.027048	0.932011
C	-1.915507	0.597729	-1.965530
C	0.846076	0.408816	-0.295468
C	1.618177	1.068149	0.658132
C	1.510837	-0.033364	-1.436521
C	2.969877	1.315761	0.478572
C	2.859601	0.196387	-1.641907
C	1.284024	-2.292775	1.443848
C	3.583554	0.880191	-0.681834
C	1.121135	-3.709162	-0.059523
H	-0.908938	2.252906	0.080065
H	-1.863342	1.353878	1.238831
H	-2.944978	2.324941	-1.097969
H	-1.819484	-1.428680	0.864296
H	-0.674547	-0.617907	1.931661
H	-2.588739	0.132455	-2.683946
H	-1.279234	1.315875	-2.505936
H	0.955648	-0.586677	-2.179397
H	3.534581	1.835641	1.239268
H	3.342947	-0.163647	-2.539021
H	1.593042	-1.679181	2.276872
H	1.341103	-4.548684	-0.700354

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	1.961326
Cl2	C14	1.738792
Cl3	C19	1.722906
O4	C8	1.412369
O4	C12	1.402526
N5	C11	1.436570
N5	C18	1.342475
N5	N6	1.335025
N6	C20	1.310496
N7	C20	1.350003
N7	C18	1.306599
C8	C9	1.556276
C8	C11	1.541696
C8	C13	1.525750
C9	C10	1.520963
C9	H21	1.091836
C9	H22	1.087926
C10	C12	1.513785
C10	H23	1.089428
C11	H24	1.089550
C11	H25	1.088464
C12	H27	1.101188
C12	H26	1.088964
C13	C14	1.392915
C13	C15	1.392635
C14	C16	1.385874
C15	C17	1.383522
C15	H28	1.079933
C16	C19	1.383063
C16	H29	1.080659
C17	C19	1.383270
C17	H30	1.080769
C18	H31	1.079777
C20	H32	1.078818

Total SCF energy

	Value	Units
Total Energy	-4236.76566350	Eh
Nuclear Repulsion	2321.25368401	Eh
Electronic Energy	-6558.01934751	Eh
One Electron Energy	-10481.92443136	Eh
Two Electron Energy	3923.90508385	Eh
Potential Energy	-8465.45580840	Eh
Kinetic Energy	4228.69014490	Eh
Virial Ratio	2.00190970
Dispersion correction	-0.020798643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.20012	-29.63188	-0.43176
y	-6.78351	8.31126	1.52774
z	-3.65786	3.42566	-0.23220
μ [Debye]			4.07824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4236.7656635	Eh
Final Single Point Energy	-4236.78646214
Nuclear Repulsion	2321.25368401	Eh
Dispersion correction	-0.020798643	Eh

Report data

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