amisulbrom_CONF39_water

Title:	amisulbrom_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423435
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_CONF39_water
Br	3.760034	-0.486201	2.766878
S	0.928875	-1.032614	-2.006537
S	-4.264399	-0.483279	-0.974788
F	-0.576289	3.894944	-0.312613
O	1.506233	-2.322489	-2.282183
O	0.776038	-0.050819	-3.051550
O	-4.725761	-0.965611	-2.246833
O	-4.840264	-0.930020	0.265577
N	1.798188	-0.312837	-0.761222
N	-2.615479	-1.060637	-0.828554
N	-1.699000	-0.656118	-1.700600
N	-4.129640	1.117962	-1.002119
N	-0.794263	-2.013843	-0.146439
C	1.356535	0.894084	-0.201213
C	2.632275	-0.979270	0.167261
C	1.939187	1.004680	1.065485
C	2.731432	-0.173002	1.250477
C	-0.641623	-1.255159	-1.238096
C	0.497505	1.864959	-0.701535
C	3.301431	-2.276327	-0.090007
C	1.680632	2.117083	1.859637
C	0.257951	2.940835	0.126998
C	0.825675	3.092394	1.386138
C	-2.067754	-1.868097	0.098712
C	-3.570527	1.762991	0.185670
C	-3.825776	1.796421	-2.264187
H	0.046651	1.828887	-1.681883
H	3.835462	-2.277047	-1.038249
H	4.029499	-2.465100	0.694915
H	2.602015	-3.111171	-0.090013
H	2.130848	2.220872	2.837563
H	0.597062	3.965851	1.981178
H	-2.617918	-2.316041	0.909494
H	-2.479474	1.736634	0.183131
H	-3.937954	1.305561	1.098714
H	-3.895117	2.800256	0.181453
H	-2.752766	1.866147	-2.439866
H	-4.238854	2.799790	-2.198742
H	-4.296038	1.298303	-3.104784

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	1.858921
S2	N9	1.680653
S2	O5	1.439827
S2	O6	1.441989
S2	C18	1.762524
S3	N12	1.607134
S3	N10	1.753187
S3	O7	1.436523
S3	O8	1.438646
F4	C22	1.341469
N9	C15	1.414890
N9	C14	1.401901
N10	C24	1.346037
N10	N11	1.328169
N11	C18	1.300310
N12	C26	1.464737
N12	C25	1.462707
N13	C24	1.305036
N13	C18	1.338139
C14	C16	1.398656
C14	C19	1.389551
C15	C17	1.353978
C15	C20	1.481996
C16	C17	1.431366
C16	C21	1.391031
C19	H27	1.079654
C19	C22	1.378899
C20	H30	1.089104
C20	H29	1.087116
C20	H28	1.088280
C21	H31	1.081576
C21	C23	1.380719
C22	C23	1.389501
C23	H32	1.081325
C24	H33	1.077359
C25	H34	1.091374
C25	H36	1.086874
C25	H35	1.085308
C26	H37	1.089530
C26	H38	1.087045
C26	H39	1.084376

Solvation input


CPCM Dielectric	-0.03232134Eh
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	-4548.40054124	Eh
Nuclear Repulsion	3496.40639498	Eh
Electronic Energy	-8044.80693622	Eh
One Electron Energy	-13250.81857764	Eh
Two Electron Energy	5206.01164142	Eh
Potential Energy	-9086.78179943	Eh
Kinetic Energy	4538.38125819	Eh
Virial Ratio	2.00220768
Dispersion correction	-0.026112038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.78072	44.11216	-0.66856
y	9.95159	-8.15448	1.79712
z	-27.76547	29.77858	2.01311
μ [Debye]			7.06658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40054124	Eh
Final Single Point Energy	-4548.42665328
CPCM Dielectric	-0.03232134	Eh
Nuclear Repulsion	3496.40639498	Eh
Dispersion correction	-0.026112038	Eh

Report data

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