amisulbrom_CONF85_octanol

Title:	amisulbrom_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423448
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_CONF85_octanol
Br	3.548885	1.910959	-0.644900
S	0.580218	-2.655731	0.555071
S	-2.851885	0.423174	-2.106530
F	-1.311680	1.020531	4.152352
O	0.087172	-3.065968	1.846735
O	1.421772	-3.542549	-0.204488
O	-1.936290	0.878132	-3.115073
O	-4.185001	-0.013887	-2.423113
N	1.353937	-1.185278	0.743744
N	-2.145192	-1.038035	-1.448951
N	-0.983013	-0.953811	-0.810094
N	-2.852862	1.439389	-0.860732
N	-1.766423	-3.059322	-0.774220
C	0.860803	-0.173799	1.580243
C	2.295275	-0.631709	-0.156444
C	1.532052	1.006353	1.239857
C	2.414723	0.677796	0.162934
C	-0.811171	-2.184566	-0.429205
C	-0.117334	-0.199098	2.567148
C	3.005632	-1.402145	-1.205163
C	1.248034	2.192875	1.909556
C	-0.372980	1.001594	3.194271
C	0.282796	2.189975	2.895906
C	-2.610659	-2.303188	-1.423603
C	-3.640758	1.067371	0.311567
C	-1.663716	2.242587	-0.578896
H	-0.658985	-1.085467	2.859600
H	3.597659	-2.214565	-0.786486
H	2.327492	-1.823012	-1.946837
H	3.685341	-0.739552	-1.734988
H	1.764474	3.110164	1.659659
H	0.033776	3.094804	3.433792
H	-3.538262	-2.613249	-1.876173
H	-3.928410	1.981635	0.825841
H	-3.064884	0.444248	1.000197
H	-4.552164	0.546060	0.032307
H	-1.991546	3.121073	-0.027197
H	-1.194042	2.583267	-1.496014
H	-0.936861	1.694479	0.020519

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	1.860003
S2	O6	1.439302
S2	N9	1.672265
S2	O5	1.442146
S2	C18	1.768264
S3	N10	1.751273
S3	O8	1.438209
S3	N12	1.607702
S3	O7	1.436127
F4	C22	1.341430
N9	C15	1.415236
N9	C14	1.402142
N10	C24	1.348300
N10	N11	1.328869
N11	C18	1.299755
N12	C26	1.462404
N12	C25	1.460638
N13	C24	1.306205
N13	C18	1.340425
C14	C19	1.389739
C14	C16	1.399713
C15	C20	1.482562
C15	C17	1.353172
C16	C17	1.430672
C16	C21	1.391761
C19	H27	1.079150
C19	C22	1.378513
C20	H28	1.088950
C20	H29	1.089533
C20	H30	1.087082
C21	H31	1.081932
C21	C23	1.380065
C22	C23	1.389717
C23	H32	1.081687
C24	H33	1.077685
C25	H36	1.086468
C25	H34	1.087704
C25	H35	1.092760
C26	H37	1.087926
C26	H38	1.085247
C26	H39	1.089972

Solvation input


CPCM Dielectric	-0.02837163Eh
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	-4548.40059422	Eh
Nuclear Repulsion	3575.02825193	Eh
Electronic Energy	-8123.42884616	Eh
One Electron Energy	-13407.52511052	Eh
Two Electron Energy	5284.09626436	Eh
Potential Energy	-9086.75378393	Eh
Kinetic Energy	4538.35318970	Eh
Virial Ratio	2.00221389
Dispersion correction	-0.027723435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.89319	38.88648	-1.00671
y	-11.09937	13.34558	2.24621
z	3.97894	-3.68597	0.29297
μ [Debye]			6.30077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40059422	Eh
Final Single Point Energy	-4548.42831766
CPCM Dielectric	-0.02837163	Eh
Nuclear Repulsion	3575.02825193	Eh
Dispersion correction	-0.027723435	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License