amisulbrom_CONF21_gas

Title:	amisulbrom_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423516
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_CONF21_gas
Br	3.311313	0.579344	2.624577
S	0.836888	-1.808544	-1.775989
S	-4.218983	-0.643786	-0.507624
F	-0.563932	3.437412	-2.306801
O	1.506910	-3.062519	-1.585074
O	0.621884	-1.238790	-3.077262
O	-4.869264	-1.251855	-1.627780
O	-4.680185	-0.777235	0.846429
N	1.629589	-0.638178	-0.843624
N	-2.632806	-1.390171	-0.403229
N	-1.763422	-1.231804	-1.396455
N	-3.874739	0.897016	-0.840611
N	-0.835950	-2.376246	0.302626
C	1.211969	0.696301	-0.851739
C	2.354103	-0.890466	0.340848
C	1.707397	1.297090	0.312113
C	2.420302	0.279884	1.020832
C	-0.710419	-1.843088	-0.925550
C	0.439588	1.403708	-1.766815
C	2.938241	-2.205986	0.701829
C	1.447725	2.638303	0.572597
C	0.192420	2.724267	-1.459527
C	0.676800	3.356391	-0.319534
C	-2.066765	-2.073652	0.615497
C	-3.173330	1.676958	0.170596
C	-3.653115	1.312561	-2.222705
H	0.063065	0.975974	-2.683029
H	2.167766	-2.943651	0.923533
H	3.565264	-2.605883	-0.092190
H	3.552787	-2.087496	1.590539
H	1.839452	3.110685	1.463348
H	0.452467	4.400376	-0.149143
H	-2.581258	-2.318218	1.530368
H	-3.402996	2.727207	0.000597
H	-2.089819	1.546221	0.106708
H	-3.516100	1.419034	1.168278
H	-4.225356	0.696127	-2.907444
H	-2.598714	1.262354	-2.492391
H	-3.998116	2.340620	-2.318385

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	1.858918
S2	O5	1.434514
S2	O6	1.436718
S2	N9	1.693351
S2	C18	1.765955
S3	N10	1.756117
S3	O7	1.430861
S3	O8	1.436654
S3	N12	1.613523
F4	C22	1.341088
N9	C15	1.411221
N9	C14	1.398323
N10	C24	1.351056
N10	N11	1.329438
N11	C18	1.305464
N12	C25	1.456991
N12	C26	1.460130
N13	C24	1.305510
N13	C18	1.344779
C14	C19	1.390813
C14	C16	1.400338
C15	C17	1.355168
C15	C20	1.483953
C16	C17	1.430113
C16	C21	1.390731
C19	H27	1.078969
C19	C22	1.378185
C20	H29	1.087907
C20	H30	1.086974
C20	H28	1.089465
C21	H31	1.081680
C21	C23	1.380534
C22	C23	1.390607
C23	H32	1.081325
C24	H33	1.077731
C25	H35	1.093238
C25	H34	1.088425
C25	H36	1.085995
C26	H37	1.084582
C26	H38	1.089501
C26	H39	1.088616

Total SCF energy

	Value	Units
Total Energy	-4548.37994488	Eh
Nuclear Repulsion	3532.11250937	Eh
Electronic Energy	-8080.49245425	Eh
One Electron Energy	-13321.81034185	Eh
Two Electron Energy	5241.31788761	Eh
Potential Energy	-9086.73364899	Eh
Kinetic Energy	4538.35370412	Eh
Virial Ratio	2.00220922
Dispersion correction	-0.027198019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.19418	39.82013	-0.37405
y	-0.50612	1.93143	1.42531
z	-25.50157	26.57747	1.07590
μ [Debye]			4.63763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.37994488	Eh
Final Single Point Energy	-4548.4071429
Nuclear Repulsion	3532.11250937	Eh
Dispersion correction	-0.027198019	Eh

Report data

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