amisulbrom_CONF100_octanol

Title:	amisulbrom_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423496
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_CONF100_octanol
Br	4.807016	0.905370	-0.350842
S	0.129222	-2.024604	0.609943
S	-3.910471	0.686959	-1.568011
F	-0.567137	2.491823	3.655582
O	-0.582426	-2.027384	1.861996
O	0.694152	-3.229433	0.063888
O	-3.566396	1.957584	-0.992652
O	-4.255977	0.542385	-2.957551
N	1.353416	-0.882757	0.738820
N	-2.446796	-0.278293	-1.468485
N	-1.981356	-0.633170	-0.276342
N	-4.951239	-0.084700	-0.625897
N	-0.659793	-1.410057	-1.922456
C	1.218131	0.306677	1.463818
C	2.551692	-0.849412	-0.008224
C	2.362433	1.073717	1.210109
C	3.163496	0.320704	0.295465
C	-0.920357	-1.309841	-0.611484
C	0.197057	0.769432	2.286859
C	3.003968	-1.920561	-0.928913
C	2.519905	2.318492	1.812346
C	0.393477	2.010556	2.852064
C	1.524545	2.790790	2.643054
C	-1.652349	-0.745881	-2.451742
C	-5.370196	-1.428955	-1.015859
C	-4.989199	0.191294	0.810637
H	-0.704223	0.217676	2.503638
H	3.214821	-2.852385	-0.406359
H	2.277069	-2.126449	-1.713744
H	3.922545	-1.604300	-1.417038
H	3.404623	2.915194	1.633982
H	1.614605	3.754049	3.126859
H	-1.833666	-0.583072	-3.501641
H	-4.694921	-2.188900	-0.617514
H	-5.430875	-1.530457	-2.095839
H	-6.365429	-1.597520	-0.610695
H	-6.008336	0.012927	1.146640
H	-4.745086	1.227746	1.019789
H	-4.311609	-0.459522	1.363174

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	1.860297
S2	O5	1.440169
S2	O6	1.438379
S2	N9	1.679010
S2	C18	1.761927
S3	N12	1.601947
S3	O7	1.436633
S3	O8	1.439131
S3	N10	1.756121
F4	C22	1.341655
N9	C15	1.412463
N9	C14	1.399528
N10	C24	1.347805
N10	N11	1.328073
N11	C18	1.302276
N12	C26	1.463299
N12	C25	1.461033
N13	C24	1.306308
N13	C18	1.340367
C14	C19	1.390730
C14	C16	1.400766
C15	C17	1.354881
C15	C20	1.483099
C16	C17	1.430141
C16	C21	1.391744
C19	C22	1.377834
C19	H27	1.078765
C20	H28	1.088953
C20	H29	1.089372
C20	H30	1.087231
C21	H31	1.081939
C21	C23	1.379813
C22	C23	1.389880
C23	H32	1.081687
C24	H33	1.077808
C25	H36	1.087686
C25	H34	1.091875
C25	H35	1.086435
C26	H39	1.089948
C26	H38	1.085158
C26	H37	1.087820

Solvation input


CPCM Dielectric	-0.02887814Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4548.40301111	Eh
Nuclear Repulsion	3428.94976062	Eh
Electronic Energy	-7977.35277173	Eh
One Electron Energy	-13116.79685413	Eh
Two Electron Energy	5139.44408240	Eh
Potential Energy	-9086.73895936	Eh
Kinetic Energy	4538.33594826	Eh
Virial Ratio	2.00221823
Dispersion correction	-0.023599882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.75758	60.89878	-1.85880
y	-15.35681	14.97315	-0.38365
z	0.12662	-0.85661	-0.72999
μ [Debye]			5.16880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40301111	Eh
Final Single Point Energy	-4548.42661099
CPCM Dielectric	-0.02887814	Eh
Nuclear Repulsion	3428.94976062	Eh
Dispersion correction	-0.023599882	Eh

Report data

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