amisulbrom_CONF78_water

Title:	amisulbrom_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423413
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_CONF78_water
Br	3.046311	2.067425	-0.827343
S	0.602738	-2.705954	0.620184
S	-2.843697	0.294245	-2.085708
F	-1.323884	0.770366	4.332762
O	0.295719	-3.222313	1.931488
O	1.361298	-3.505499	-0.307500
O	-2.182336	0.265750	-3.361176
O	-4.265917	0.115680	-1.962665
N	1.364416	-1.223682	0.814257
N	-2.233107	-1.091566	-1.199596
N	-0.956560	-1.110741	-0.836554
N	-2.330506	1.553907	-1.226939
N	-2.050696	-2.902575	-0.020117
C	0.795708	-0.241369	1.642416
C	2.168348	-0.590866	-0.166855
C	1.280564	0.998376	1.214466
C	2.134257	0.735787	0.095549
C	-0.915312	-2.203944	-0.134209
C	-0.097396	-0.352088	2.700800
C	2.929732	-1.310962	-1.214221
C	0.880240	2.167432	1.853000
C	-0.468400	0.832595	3.302245
C	-0.006383	2.082188	2.907896
C	-2.881758	-2.163103	-0.706496
C	-2.740263	1.611237	0.176874
C	-1.003824	2.110684	-1.510472
H	-0.487982	-1.287841	3.070251
H	2.283709	-1.732059	-1.983819
H	3.604410	-0.615350	-1.706970
H	3.534051	-2.114668	-0.798525
H	1.249877	3.132246	1.532853
H	-0.339770	2.970860	3.425961
H	-3.928023	-2.363512	-0.870098
H	-3.756956	1.252296	0.309261
H	-2.715759	2.651503	0.490357
H	-2.068677	1.035193	0.816702
H	-0.960966	3.080589	-1.021594
H	-0.868571	2.271913	-2.575085
H	-0.204145	1.480459	-1.125670

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	1.859256
S2	O6	1.440584
S2	N9	1.677781
S2	O5	1.442361
S2	C18	1.767936
S3	N12	1.608601
S3	N10	1.754562
S3	O8	1.438657
S3	O7	1.437021
F4	C22	1.340780
N9	C15	1.417513
N9	C14	1.405068
N10	N11	1.327305
N10	C24	1.346138
N11	C18	1.300032
N12	C25	1.463516
N12	C26	1.466450
N13	C18	1.337983
N13	C24	1.307134
C14	C19	1.389270
C14	C16	1.398283
C15	C20	1.481627
C15	C17	1.352785
C16	C17	1.431684
C16	C21	1.390927
C19	C22	1.379440
C19	H27	1.079206
C20	H30	1.088094
C20	H28	1.089472
C20	H29	1.087138
C21	H31	1.081662
C21	C23	1.380642
C22	C23	1.389408
C23	H32	1.081331
C24	H33	1.077775
C25	H36	1.091895
C25	H35	1.086750
C25	H34	1.086292
C26	H37	1.086993
C26	H38	1.085214
C26	H39	1.088459

Solvation input


CPCM Dielectric	-0.03328907Eh
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	-4548.39906983	Eh
Nuclear Repulsion	3623.22567133	Eh
Electronic Energy	-8171.62474116	Eh
One Electron Energy	-13503.49273457	Eh
Two Electron Energy	5331.86799341	Eh
Potential Energy	-9086.77085514	Eh
Kinetic Energy	4538.37178531	Eh
Virial Ratio	2.00220945
Dispersion correction	-0.029574491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.48249	31.06702	-0.41547
y	-10.75056	13.65440	2.90384
z	3.24488	-3.10633	0.13855
μ [Debye]			7.46446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.39906983	Eh
Final Single Point Energy	-4548.42864432
CPCM Dielectric	-0.03328907	Eh
Nuclear Repulsion	3623.22567133	Eh
Dispersion correction	-0.029574491	Eh

Report data

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