amisulbrom_CONF64_gas

Title:	amisulbrom_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423502
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_CONF64_gas
Br	4.039853	1.506397	-0.372325
S	0.322057	-2.565494	0.418157
S	-3.756504	0.169396	-1.675188
F	-1.583301	1.441953	3.610119
O	-0.472194	-2.843187	1.582652
O	1.126536	-3.566005	-0.221518
O	-3.569095	0.942732	-2.871291
O	-4.799750	-0.796709	-1.514892
N	1.319359	-1.247775	0.796262
N	-2.246435	-0.724727	-1.607867
N	-1.899282	-1.348172	-0.486069
N	-3.673271	1.113083	-0.368528
N	-0.262888	-1.495137	-2.021355
C	0.812874	-0.132731	1.473946
C	2.447225	-0.856342	0.041528
C	1.644872	0.953326	1.175060
C	2.653245	0.459597	0.288743
C	-0.710308	-1.794168	-0.788935
C	-0.293005	0.003644	2.306205
C	3.241401	-1.773829	-0.812884
C	1.387833	2.205338	1.723140
C	-0.518482	1.264508	2.815379
C	0.291102	2.362762	2.546799
C	-1.256303	-0.812186	-2.522693
C	-4.114315	0.602221	0.926772
C	-2.624049	2.123610	-0.322877
H	-0.940234	-0.816933	2.573507
H	4.132917	-1.254570	-1.155187
H	3.555071	-2.663814	-0.271469
H	2.682845	-2.095104	-1.691269
H	2.035811	3.043741	1.505797
H	0.059675	3.321008	2.991253
H	-1.311676	-0.377111	-3.507162
H	-4.489866	1.446277	1.502516
H	-3.298013	0.129972	1.472655
H	-4.921893	-0.111207	0.804007
H	-2.942655	2.904334	0.365067
H	-2.479161	2.578302	-1.298528
H	-1.677120	1.713223	0.037906

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	1.858893
S2	O6	1.434361
S2	O5	1.436662
S2	N9	1.695275
S2	C18	1.765727
S3	N12	1.613950
S3	O7	1.436605
S3	N10	1.756217
S3	O8	1.430879
F4	C22	1.340499
N9	C15	1.412418
N9	C14	1.399681
N10	C24	1.350895
N10	N11	1.329522
N11	C18	1.305488
N12	C26	1.457435
N12	C25	1.460583
N13	C18	1.344791
N13	C24	1.305617
C14	C16	1.400383
C14	C19	1.390763
C15	C17	1.354716
C15	C20	1.484088
C16	C17	1.430434
C16	C21	1.390681
C19	C22	1.378360
C19	H27	1.078750
C20	H29	1.087930
C20	H28	1.087015
C20	H30	1.089386
C21	H31	1.081681
C21	C23	1.380585
C22	C23	1.390584
C23	H32	1.081357
C24	H33	1.077746
C25	H34	1.088554
C25	H35	1.089659
C25	H36	1.084543
C26	H39	1.093278
C26	H38	1.086109
C26	H37	1.088259

Total SCF energy

	Value	Units
Total Energy	-4548.37966047	Eh
Nuclear Repulsion	3544.33411604	Eh
Electronic Energy	-8092.71377651	Eh
One Electron Energy	-13346.20790848	Eh
Two Electron Energy	5253.49413196	Eh
Potential Energy	-9086.73303856	Eh
Kinetic Energy	4538.35337809	Eh
Virial Ratio	2.00220923
Dispersion correction	-0.027515378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.05448	45.09436	0.03988
y	-7.95437	9.77135	1.81698
z	3.17160	-3.19435	-0.02275
μ [Debye]			4.61986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.37966047	Eh
Final Single Point Energy	-4548.40717585
Nuclear Repulsion	3544.33411604	Eh
Dispersion correction	-0.027515378	Eh

Report data

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