amisulbrom_CONF55_gas

Title:	amisulbrom_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423505
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_CONF55_gas
Br	4.002601	1.480728	-0.574014
S	0.325038	-2.549423	0.545369
S	-3.764147	0.126611	-1.596469
F	-1.480712	1.616124	3.596197
O	-0.443085	-2.758649	1.741070
O	1.115537	-3.585321	-0.053777
O	-3.591930	0.833189	-2.835380
O	-4.824074	-0.805340	-1.360645
N	1.329869	-1.212550	0.824745
N	-2.272404	-0.797067	-1.520467
N	-1.903429	-1.356908	-0.372360
N	-3.624349	1.132822	-0.342057
N	-0.317207	-1.632507	-1.942202
C	0.844245	-0.064727	1.462006
C	2.430576	-0.859234	0.013183
C	1.664092	1.004945	1.081159
C	2.642459	0.467497	0.186735
C	-0.732807	-1.845400	-0.680946
C	-0.232953	0.113797	2.323490
C	3.194420	-1.817619	-0.823926
C	1.423773	2.283011	1.574104
C	-0.443132	1.398716	2.775845
C	0.355195	2.481949	2.425349
C	-1.312183	-0.961287	-2.456179
C	-2.547413	2.114387	-0.372686
C	-4.045182	0.700657	0.988057
H	-0.870027	-0.692004	2.652597
H	2.605401	-2.177146	-1.667061
H	4.074308	-1.317281	-1.220239
H	3.525246	-2.682737	-0.253382
H	2.062920	3.109245	1.293188
H	0.137302	3.461301	2.828738
H	-1.388882	-0.586356	-3.463705
H	-2.405004	2.504786	-1.376156
H	-1.606889	1.699129	-0.000806
H	-2.833101	2.944738	0.270221
H	-4.405687	1.578194	1.521963
H	-3.221158	0.254855	1.544303
H	-4.857993	-0.014235	0.921172

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	1.858861
S2	O6	1.434207
S2	O5	1.436485
S2	N9	1.695572
S2	C18	1.765937
S3	O8	1.430941
S3	N10	1.756205
S3	N12	1.614173
S3	O7	1.436597
F4	C22	1.340454
N9	C15	1.412452
N9	C14	1.399796
N10	C24	1.350759
N10	N11	1.329554
N11	C18	1.305452
N12	C25	1.457463
N12	C26	1.460503
N13	C24	1.305636
N13	C18	1.344921
C14	C19	1.390820
C14	C16	1.400497
C15	C17	1.354707
C15	C20	1.484153
C16	C17	1.430401
C16	C21	1.390755
C19	C22	1.378339
C19	H27	1.078652
C20	H30	1.087840
C20	H29	1.087017
C20	H28	1.089532
C21	C23	1.380599
C21	H31	1.081705
C22	C23	1.390528
C23	H32	1.081356
C24	H33	1.077759
C25	H35	1.093307
C25	H34	1.086114
C25	H36	1.088315
C26	H38	1.089571
C26	H37	1.088619
C26	H39	1.084530

Total SCF energy

	Value	Units
Total Energy	-4548.37951769	Eh
Nuclear Repulsion	3548.81906587	Eh
Electronic Energy	-8097.19858357	Eh
One Electron Energy	-13355.15010945	Eh
Two Electron Energy	5257.95152588	Eh
Potential Energy	-9086.73307886	Eh
Kinetic Energy	4538.35356117	Eh
Virial Ratio	2.00220916
Dispersion correction	-0.027669866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.42640	44.49566	0.06927
y	-7.64094	9.43638	1.79544
z	4.80550	-4.93284	-0.12735
μ [Debye]			4.57850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.37951769	Eh
Final Single Point Energy	-4548.40718756
Nuclear Repulsion	3548.81906587	Eh
Dispersion correction	-0.027669866	Eh

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