amisulbrom_CONF81_octanol

Title:	amisulbrom_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423452
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_CONF81_octanol
Br	3.169415	1.980065	-0.915654
S	0.578214	-2.668529	0.717444
S	-2.918730	0.258723	-2.031303
F	-1.018754	1.014696	4.463793
O	0.172745	-3.050918	2.047203
O	1.393746	-3.557325	-0.068634
O	-2.236448	0.362771	-3.290825
O	-4.327763	-0.019035	-1.951500
N	1.333210	-1.176342	0.819288
N	-2.233225	-1.146259	-1.232801
N	-1.031608	-1.046190	-0.677176
N	-2.497808	1.471463	-1.073576
N	-1.870548	-3.113071	-0.405678
C	0.880777	-0.160505	1.674908
C	2.131395	-0.606789	-0.201043
C	1.441808	1.039605	1.222711
C	2.211904	0.718439	0.060454
C	-0.871848	-2.245183	-0.198403
C	0.035554	-0.198915	2.777818
C	2.753359	-1.375809	-1.305195
C	1.171886	2.234795	1.881856
C	-0.208316	1.009565	3.394749
C	0.335290	2.219226	2.979142
C	-2.732161	-2.386223	-1.068562
C	-1.226081	2.163713	-1.281441
C	-3.003364	1.484627	0.296569
H	-0.415221	-1.099906	3.164052
H	2.014323	-1.832253	-1.963743
H	3.351195	-0.703175	-1.915317
H	3.412790	-2.160691	-0.938374
H	1.602759	3.167662	1.543181
H	0.102562	3.130512	3.513328
H	-3.695349	-2.700821	-1.436503
H	-1.000825	2.262269	-2.338332
H	-0.405236	1.655077	-0.777226
H	-1.333522	3.165213	-0.870286
H	-3.960775	0.976992	0.375458
H	-3.152029	2.520842	0.593046
H	-2.293422	1.016999	0.981843

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	1.860461
S2	N9	1.675414
S2	O5	1.441834
S2	O6	1.439781
S2	C18	1.766544
S3	O7	1.436221
S3	N10	1.755419
S3	O8	1.438364
S3	N12	1.601610
F4	C22	1.341526
N9	C15	1.415120
N9	C14	1.403106
N10	C24	1.346634
N10	N11	1.327636
N11	C18	1.300896
N12	C26	1.460499
N12	C25	1.462774
N13	C24	1.307708
N13	C18	1.339251
C14	C19	1.390068
C14	C16	1.399822
C15	C20	1.482357
C15	C17	1.353178
C16	C17	1.430747
C16	C21	1.391334
C19	C22	1.378586
C19	H27	1.078962
C20	H29	1.087241
C20	H28	1.090046
C20	H30	1.088782
C21	C23	1.379917
C21	H31	1.081940
C22	C23	1.389790
C23	H32	1.081647
C24	H33	1.078000
C25	H35	1.089371
C25	H34	1.085114
C25	H36	1.087931
C26	H39	1.091922
C26	H38	1.087999
C26	H37	1.086532

Solvation input


CPCM Dielectric	-0.02799346Eh
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	-4548.40003122	Eh
Nuclear Repulsion	3594.93121977	Eh
Electronic Energy	-8143.33125099	Eh
One Electron Energy	-13447.02413912	Eh
Two Electron Energy	5303.69288813	Eh
Potential Energy	-9086.75056527	Eh
Kinetic Energy	4538.35053405	Eh
Virial Ratio	2.00221435
Dispersion correction	-0.028329512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.02675	33.48234	-0.54441
y	-10.49784	13.05394	2.55610
z	4.25907	-4.36566	-0.10659
μ [Debye]			6.64835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40003122	Eh
Final Single Point Energy	-4548.42836073
CPCM Dielectric	-0.02799346	Eh
Nuclear Repulsion	3594.93121977	Eh
Dispersion correction	-0.028329512	Eh

Report data

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