amisulbrom_CONF51_gas

Title:	amisulbrom_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423507
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_CONF51_gas
Br	3.901118	1.522064	-0.643010
S	0.346924	-2.580610	0.586681
S	-3.690179	0.148969	-1.576390
F	-1.441999	1.555474	3.705595
O	-0.416472	-2.782811	1.786642
O	1.154341	-3.612561	0.003838
O	-3.516339	0.790534	-2.850057
O	-4.792053	-0.711091	-1.270423
N	1.330548	-1.222976	0.845555
N	-2.246399	-0.850452	-1.500518
N	-1.864510	-1.366810	-0.336469
N	-3.457445	1.197125	-0.371478
N	-0.335866	-1.779366	-1.932924
C	0.838673	-0.082527	1.491814
C	2.400115	-0.849494	0.001295
C	1.623429	1.002908	1.082250
C	2.586165	0.482766	0.160792
C	-0.721705	-1.914244	-0.651807
C	-0.212030	0.076759	2.389001
C	3.165143	-1.797163	-0.847193
C	1.374160	2.277227	1.580732
C	-0.431929	1.357983	2.847252
C	0.331995	2.456355	2.468300
C	-1.320463	-1.096839	-2.452496
C	-2.317333	2.100268	-0.465891
C	-3.877706	0.848890	0.983504
H	-0.822109	-0.740608	2.739758
H	2.563122	-2.184968	-1.668281
H	4.018819	-1.277916	-1.275213
H	3.536190	-2.644755	-0.274927
H	1.987991	3.115062	1.278498
H	0.109809	3.431504	2.879489
H	-1.412691	-0.769669	-3.475236
H	-1.400142	1.641792	-0.086388
H	-2.534933	2.979181	0.137673
H	-2.166345	2.429906	-1.489776
H	-4.109615	1.776828	1.502925
H	-3.094486	0.320243	1.525473
H	-4.774047	0.238535	0.962506

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	1.858854
S2	O6	1.434068
S2	O5	1.436511
S2	N9	1.696379
S2	C18	1.766314
S3	O8	1.430890
S3	N10	1.757583
S3	N12	1.613880
S3	O7	1.436681
F4	C22	1.340148
N9	C15	1.412883
N9	C14	1.400077
N10	C24	1.350676
N10	N11	1.329464
N11	C18	1.305804
N12	C25	1.457545
N12	C26	1.460775
N13	C24	1.305844
N13	C18	1.344740
C14	C19	1.390789
C14	C16	1.400626
C15	C17	1.354611
C15	C20	1.484344
C16	C17	1.430557
C16	C21	1.390866
C19	C22	1.378363
C19	H27	1.078571
C20	H30	1.087923
C20	H29	1.087006
C20	H28	1.089499
C21	C23	1.380569
C21	H31	1.081712
C22	C23	1.390541
C23	H32	1.081369
C24	H33	1.077749
C25	H34	1.093372
C25	H36	1.086186
C25	H35	1.088176
C26	H38	1.089326
C26	H37	1.088416
C26	H39	1.084620

Total SCF energy

	Value	Units
Total Energy	-4548.37925432	Eh
Nuclear Repulsion	3559.46122626	Eh
Electronic Energy	-8107.84048058	Eh
One Electron Energy	-13376.36788513	Eh
Two Electron Energy	5268.52740455	Eh
Potential Energy	-9086.73179560	Eh
Kinetic Energy	4538.35254127	Eh
Virial Ratio	2.00220933
Dispersion correction	-0.028036879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.52227	42.66545	0.14318
y	-7.74255	9.54353	1.80098
z	5.05691	-5.25169	-0.19478
μ [Debye]			4.61878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.37925432	Eh
Final Single Point Energy	-4548.4072912
Nuclear Repulsion	3559.46122626	Eh
Dispersion correction	-0.028036879	Eh

Report data

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