amisulbrom_CONF60_gas

Title:	amisulbrom_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423504
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_CONF60_gas
Br	4.167115	1.435133	-0.394915
S	0.316260	-2.514670	0.454304
S	-3.890446	0.062936	-1.597812
F	-1.544097	1.641881	3.457201
O	-0.444286	-2.764599	1.647272
O	1.090964	-3.533885	-0.193051
O	-3.758351	0.828514	-2.806278
O	-4.875455	-0.958617	-1.413520
N	1.336443	-1.202060	0.777910
N	-2.333846	-0.746866	-1.534138
N	-1.948704	-1.349418	-0.413448
N	-3.850612	1.029717	-0.306845
N	-0.334329	-1.458564	-1.975097
C	0.854959	-0.058240	1.422928
C	2.489638	-0.865121	0.036848
C	1.727601	0.993546	1.118055
C	2.735558	0.448166	0.262493
C	-0.751134	-1.759634	-0.732600
C	-0.266037	0.131971	2.223784
C	3.267271	-1.824874	-0.785527
C	1.497703	2.265409	1.631338
C	-0.464633	1.411581	2.695642
C	0.386432	2.476914	2.422624
C	-1.357037	-0.811871	-2.465265
C	-2.882078	2.118156	-0.295859
C	-4.236925	0.514611	1.003719
H	-0.944039	-0.661838	2.496228
H	3.547450	-2.711750	-0.220966
H	2.710965	-2.149283	-1.664062
H	4.178535	-1.340252	-1.126617
H	2.176353	3.078066	1.409918
H	0.174276	3.452569	2.837768
H	-1.443260	-0.388635	-3.452682
H	-2.794467	2.570632	-1.279165
H	-1.898625	1.786190	0.047066
H	-3.245367	2.879918	0.391269
H	-4.966678	-0.281672	0.905480
H	-4.695761	1.331499	1.558006
H	-3.375692	0.143845	1.558930

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	1.858936
S2	O6	1.434585
S2	O5	1.436686
S2	N9	1.693647
S2	C18	1.765829
S3	O8	1.431006
S3	N10	1.755801
S3	N12	1.613334
S3	O7	1.436645
F4	C22	1.340989
N9	C15	1.411580
N9	C14	1.398642
N10	C24	1.351066
N10	N11	1.329417
N11	C18	1.305492
N12	C25	1.457010
N12	C26	1.460188
N13	C24	1.305530
N13	C18	1.344682
C14	C19	1.390749
C14	C16	1.400252
C15	C17	1.355033
C15	C20	1.483961
C16	C17	1.430176
C16	C21	1.390665
C19	C22	1.378221
C19	H27	1.078909
C20	H28	1.088016
C20	H30	1.087016
C20	H29	1.089285
C21	C23	1.380504
C21	H31	1.081667
C22	C23	1.390606
C23	H32	1.081322
C24	H33	1.077755
C25	H35	1.093151
C25	H34	1.085956
C25	H36	1.088304
C26	H39	1.089701
C26	H38	1.088609
C26	H37	1.084554

Total SCF energy

	Value	Units
Total Energy	-4548.37995817	Eh
Nuclear Repulsion	3529.17613387	Eh
Electronic Energy	-8077.55609203	Eh
One Electron Energy	-13315.96849652	Eh
Two Electron Energy	5238.41240448	Eh
Potential Energy	-9086.73287461	Eh
Kinetic Energy	4538.35291644	Eh
Virial Ratio	2.00220940
Dispersion correction	-0.027050215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.18016	47.13449	-0.04567
y	-7.57428	9.39686	1.82259
z	3.63683	-3.67607	-0.03924
μ [Debye]			4.63517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.37995817	Eh
Final Single Point Energy	-4548.40700838
Nuclear Repulsion	3529.17613387	Eh
Dispersion correction	-0.027050215	Eh

Report data

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