amisulbrom_CONF65_water

Title:	amisulbrom_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423420
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_CONF65_water
Br	3.576623	-0.613298	2.849234
S	1.001193	-0.939423	-2.082894
S	-4.196892	-0.314097	-1.133391
F	-0.729387	3.828522	-0.191538
O	1.598522	-2.213814	-2.386718
O	0.892916	0.084418	-3.091932
O	-4.585266	-0.438347	-2.510973
O	-4.877443	-1.015275	-0.077041
N	1.805298	-0.268476	-0.766265
N	-2.587852	-1.006892	-1.045038
N	-1.634876	-0.555441	-1.853746
N	-3.987959	1.234736	-0.743481
N	-0.801700	-2.025938	-0.362689
C	1.299649	0.889459	-0.158323
C	2.605568	-0.970456	0.166187
C	1.805266	0.933932	1.144814
C	2.621725	-0.231784	1.300795
C	-0.602231	-1.199617	-1.396525
C	0.440644	1.865551	-0.647422
C	3.326284	-2.230130	-0.133677
C	1.463461	1.983548	1.991182
C	0.112367	2.874227	0.233957
C	0.600947	2.959379	1.531743
C	-2.080083	-1.875579	-0.149491
C	-3.499364	1.505383	0.610479
C	-3.517207	2.168756	-1.769759
H	0.054670	1.881776	-1.655820
H	2.654664	-3.084867	-0.202727
H	3.891961	-2.163640	-1.060928
H	4.032435	-2.438313	0.666416
H	1.853843	2.037439	2.998405
H	0.306217	3.783064	2.167327
H	-2.663145	-2.368176	0.610946
H	-3.640402	2.565681	0.800276
H	-2.438792	1.268988	0.724049
H	-4.072205	0.958530	1.352665
H	-3.924286	1.919798	-2.743470
H	-2.430236	2.194269	-1.832764
H	-3.880354	3.157088	-1.500144

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	1.858776
S2	N9	1.682340
S2	O5	1.439855
S2	O6	1.441573
S2	C18	1.763455
S3	N10	1.754076
S3	O7	1.436664
S3	O8	1.438984
S3	N12	1.610766
F4	C22	1.341743
N9	C15	1.415159
N9	C14	1.402173
N10	C24	1.347016
N10	N11	1.328902
N11	C18	1.300142
N12	C25	1.464644
N12	C26	1.465349
N13	C24	1.304732
N13	C18	1.338436
C14	C16	1.398496
C14	C19	1.389195
C15	C17	1.353969
C15	C20	1.481934
C16	C17	1.431722
C16	C21	1.390994
C19	H27	1.079864
C19	C22	1.379138
C20	H28	1.089228
C20	H30	1.087262
C20	H29	1.088212
C21	H31	1.081573
C21	C23	1.381036
C22	C23	1.389320
C23	H32	1.081337
C24	H33	1.077440
C25	H36	1.085373
C25	H35	1.092517
C25	H34	1.086345
C26	H38	1.089094
C26	H39	1.086908
C26	H37	1.084346

Solvation input


CPCM Dielectric	-0.03327189Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4548.40087440	Eh
Nuclear Repulsion	3518.21760491	Eh
Electronic Energy	-8066.61847930	Eh
One Electron Energy	-13294.26770827	Eh
Two Electron Energy	5227.64922896	Eh
Potential Energy	-9086.77173439	Eh
Kinetic Energy	4538.37085999	Eh
Virial Ratio	2.00221005
Dispersion correction	-0.027117884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.21200	41.60652	-0.60547
y	11.21241	-9.60253	1.60987
z	-25.84485	28.44099	2.59615
μ [Debye]			7.91568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.4008744	Eh
Final Single Point Energy	-4548.42799228
CPCM Dielectric	-0.03327189	Eh
Nuclear Repulsion	3518.21760491	Eh
Dispersion correction	-0.027117884	Eh

Report data

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