amisulbrom_CONF98_octanol

Title:	amisulbrom_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423439
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_CONF98_octanol
Br	4.798377	0.925967	-0.380850
S	0.150218	-2.024309	0.659729
S	-3.892813	0.636973	-1.574923
F	-0.597751	2.568162	3.573357
O	-0.560056	-2.005487	1.912448
O	0.724171	-3.235871	0.138667
O	-3.534546	1.921506	-1.040674
O	-4.246961	0.454097	-2.957888
N	1.366243	-0.870548	0.762463
N	-2.436402	-0.336138	-1.453990
N	-1.964778	-0.656522	-0.254650
N	-4.936630	-0.095548	-0.605241
N	-0.653966	-1.483428	-1.884694
C	1.214875	0.340313	1.447925
C	2.565551	-0.846178	0.016363
C	2.348415	1.114368	1.168909
C	3.160626	0.342003	0.280632
C	-0.906764	-1.344572	-0.575632
C	0.188454	0.814455	2.257763
C	3.037065	-1.943758	-0.862621
C	2.488796	2.379963	1.730552
C	0.367988	2.075520	2.782949
C	1.487633	2.864535	2.547104
C	-1.648549	-0.833685	-2.427652
C	-4.965141	0.225170	0.821897
C	-5.374430	-1.444846	-0.954052
H	-0.704244	0.256759	2.494109
H	3.957312	-1.635371	-1.352620
H	3.252010	-2.854534	-0.305564
H	2.320074	-2.184359	-1.646724
H	3.364836	2.983074	1.532135
H	1.564656	3.843877	2.999814
H	-1.835548	-0.701251	-3.480867
H	-4.711798	1.265545	0.997008
H	-4.290718	-0.413619	1.391861
H	-5.984171	0.066864	1.168317
H	-6.370961	-1.588377	-0.542116
H	-4.708472	-2.201699	-0.535255
H	-5.439588	-1.577303	-2.030194

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	1.860323
S2	O6	1.438336
S2	O5	1.440190
S2	N9	1.679415
S2	C18	1.762206
S3	N12	1.602006
S3	O7	1.436594
S3	O8	1.439256
S3	N10	1.755763
F4	C22	1.341675
N9	C14	1.399627
N9	C15	1.412657
N10	C24	1.347695
N10	N11	1.327965
N11	C18	1.302243
N12	C25	1.463009
N12	C26	1.460802
N13	C24	1.306202
N13	C18	1.340459
C14	C16	1.400687
C14	C19	1.390751
C15	C20	1.483112
C15	C17	1.354890
C16	C21	1.391719
C16	C17	1.430130
C19	C22	1.377802
C19	H27	1.078793
C20	H29	1.089049
C20	H30	1.089395
C20	H28	1.087224
C21	C23	1.379817
C21	H31	1.081923
C22	C23	1.389882
C23	H32	1.081661
C24	H33	1.077854
C25	H35	1.089843
C25	H34	1.085001
C25	H36	1.087883
C26	H37	1.087826
C26	H38	1.091658
C26	H39	1.086219

Solvation input


CPCM Dielectric	-0.02892074Eh
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	-4548.40303089	Eh
Nuclear Repulsion	3430.76210171	Eh
Electronic Energy	-7979.16513260	Eh
One Electron Energy	-13120.43043402	Eh
Two Electron Energy	5141.26530142	Eh
Potential Energy	-9086.73876554	Eh
Kinetic Energy	4538.33573465	Eh
Virial Ratio	2.00221828
Dispersion correction	-0.023615253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.58740	60.71545	-1.87195
y	-15.55103	15.16755	-0.38348
z	0.72864	-1.42359	-0.69495
μ [Debye]			5.16818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40303089	Eh
Final Single Point Energy	-4548.42664614
CPCM Dielectric	-0.02892074	Eh
Nuclear Repulsion	3430.76210171	Eh
Dispersion correction	-0.023615253	Eh

Report data

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