amisulbrom_CONF10_gas

Title:	amisulbrom_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423520
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_CONF10_gas
Br	3.483757	0.760467	2.463910
S	0.759785	-1.952087	-1.596014
S	-4.284368	-0.667860	-0.384848
F	-0.625503	3.244775	-2.481731
O	1.408514	-3.198972	-1.308504
O	0.527073	-1.494550	-2.937887
O	-4.942487	-1.411930	-1.414818
O	-4.724260	-0.646031	0.982643
N	1.595934	-0.723039	-0.786902
N	-2.687031	-1.378324	-0.219098
N	-1.832784	-1.326318	-1.236453
N	-3.966454	0.826747	-0.901662
N	-0.877135	-2.280334	0.561734
C	1.198592	0.612826	-0.891618
C	2.381305	-0.884947	0.373759
C	1.767619	1.304300	0.184878
C	2.503122	0.339519	0.941923
C	-0.770982	-1.881381	-0.718057
C	0.382886	1.249747	-1.820657
C	2.963625	-2.175040	0.819519
C	1.542034	2.668150	0.337564
C	0.170820	2.596385	-1.618974
C	0.730404	3.318314	-0.570422
C	-2.104180	-1.947999	0.858468
C	-3.269437	1.730842	0.003691
C	-3.766924	1.081455	-2.325378
H	-0.051771	0.749056	-2.671940
H	2.194117	-2.876035	1.140767
H	3.544783	-2.654023	0.034307
H	3.623007	-1.991784	1.663961
H	1.990637	3.210426	1.158952
H	0.530657	4.377326	-0.481963
H	-2.604776	-2.093384	1.801771
H	-3.491263	2.749681	-0.307989
H	-2.186248	1.588320	-0.031447
H	-3.623215	1.609735	1.023281
H	-4.313186	0.362977	-2.926711
H	-2.711650	1.043143	-2.594231
H	-4.155646	2.074956	-2.542384

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	1.858840
S2	O5	1.434654
S2	O6	1.436704
S2	N9	1.692444
S2	C18	1.766085
S3	N10	1.756052
S3	O7	1.430943
S3	O8	1.436667
S3	N12	1.613077
F4	C22	1.341227
N9	C15	1.410729
N9	C14	1.397634
N10	C24	1.351071
N10	N11	1.329456
N11	C18	1.305470
N12	C25	1.457012
N12	C26	1.460019
N13	C24	1.305426
N13	C18	1.344729
C14	C19	1.390740
C14	C16	1.400276
C15	C17	1.355347
C15	C20	1.483960
C16	C17	1.429994
C16	C21	1.390787
C19	H27	1.079028
C19	C22	1.378072
C20	H29	1.087992
C20	H30	1.086945
C20	H28	1.089375
C21	H31	1.081659
C21	C23	1.380542
C22	C23	1.390603
C23	H32	1.081310
C24	H33	1.077754
C25	H35	1.093090
C25	H34	1.088294
C25	H36	1.085997
C26	H37	1.084534
C26	H38	1.089657
C26	H39	1.088688

Total SCF energy

	Value	Units
Total Energy	-4548.37993935	Eh
Nuclear Repulsion	3522.51642125	Eh
Electronic Energy	-8070.89636060	Eh
One Electron Energy	-13302.66140502	Eh
Two Electron Energy	5231.76504441	Eh
Potential Energy	-9086.73390904	Eh
Kinetic Energy	4538.35396968	Eh
Virial Ratio	2.00220916
Dispersion correction	-0.026921074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.18418	41.80775	-0.37643
y	-2.32693	3.84949	1.52256
z	-24.68779	25.58697	0.89919
μ [Debye]			4.59527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.37993935	Eh
Final Single Point Energy	-4548.40686043
Nuclear Repulsion	3522.51642125	Eh
Dispersion correction	-0.026921074	Eh

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