amisulbrom_CONF89_gas

Title:	amisulbrom_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423497
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H13BrFN5O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
amisulbrom_CONF89_gas
Br	2.079919	-1.737750	3.328042
S	1.681911	-0.520871	-2.087653
S	-3.579931	0.145368	-1.556033
F	0.297222	4.201692	0.329391
O	2.412103	-1.675625	-2.523245
O	1.797390	0.755927	-2.735637
O	-3.923634	0.636238	-2.855303
O	-4.355816	-0.835807	-0.849497
N	2.015461	-0.274795	-0.442255
N	-2.048448	-0.698775	-1.734003
N	-0.955374	-0.016946	-2.061976
N	-3.194398	1.376285	-0.585837
N	-0.449394	-2.155508	-1.586426
C	1.524320	0.844529	0.240303
C	2.233388	-1.320325	0.482731
C	1.469821	0.515412	1.600744
C	1.923956	-0.836673	1.709701
C	-0.031237	-0.934248	-1.963541
C	1.134145	2.097222	-0.221015
C	2.746836	-2.664759	0.119024
C	1.032729	1.450702	2.532867
C	0.695459	2.988085	0.734856
C	0.636345	2.697950	2.093463
C	-1.735585	-1.980223	-1.443415
C	-2.683392	2.618625	-1.159737
C	-2.721193	1.062250	0.756474
H	1.179765	2.389134	-1.258305
H	3.664838	-2.604837	-0.461664
H	2.957748	-3.220148	1.029308
H	2.020832	-3.235027	-0.459663
H	1.004039	1.204704	3.585839
H	0.292710	3.452106	2.788122
H	-2.460722	-2.720159	-1.146377
H	-3.148481	2.818255	-2.119101
H	-1.601249	2.591908	-1.281634
H	-2.947212	3.425923	-0.479012
H	-2.933398	1.916993	1.395799
H	-1.643790	0.877436	0.775967
H	-3.248010	0.204141	1.163957

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	C17	1.858842
S2	N9	1.696804
S2	O5	1.434008
S2	O6	1.436465
S2	C18	1.766681
S3	O7	1.430800
S3	O8	1.436626
S3	N10	1.757752
S3	N12	1.614024
F4	C22	1.340088
N9	C14	1.399997
N9	C15	1.412878
N10	N11	1.329386
N10	C24	1.350716
N11	C18	1.305818
N12	C25	1.460786
N12	C26	1.457512
N13	C18	1.344822
N13	C24	1.305934
C14	C19	1.390788
C14	C16	1.400745
C15	C20	1.484390
C15	C17	1.354667
C16	C21	1.390924
C16	C17	1.430470
C19	C22	1.378322
C19	H27	1.078547
C20	H29	1.086995
C20	H28	1.087896
C20	H30	1.089571
C21	C23	1.380516
C21	H31	1.081706
C22	C23	1.390498
C23	H32	1.081382
C24	H33	1.077757
C25	H36	1.088447
C25	H35	1.089315
C25	H34	1.084684
C26	H38	1.093313
C26	H37	1.088280
C26	H39	1.086246

Total SCF energy

	Value	Units
Total Energy	-4548.37932103	Eh
Nuclear Repulsion	3563.10434952	Eh
Electronic Energy	-8111.48367055	Eh
One Electron Energy	-13383.62335237	Eh
Two Electron Energy	5272.13968182	Eh
Potential Energy	-9086.73156458	Eh
Kinetic Energy	4538.35224354	Eh
Virial Ratio	2.00220941
Dispersion correction	-0.028158252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.26774	25.56707	-0.70067
y	19.00923	-18.70632	0.30290
z	-27.91722	29.58635	1.66913
μ [Debye]			4.66520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.37932103	Eh
Final Single Point Energy	-4548.40747929
Nuclear Repulsion	3563.10434952	Eh
Dispersion correction	-0.028158252	Eh

Report data

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