amisulbrom_CONF53_gas

Title:	amisulbrom_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423506
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_CONF53_gas
Br	3.979767	1.490416	-0.594349
S	0.327792	-2.552188	0.557027
S	-3.747863	0.133881	-1.595390
F	-1.472602	1.612707	3.616174
O	-0.440239	-2.757175	1.753588
O	1.121360	-3.589154	-0.036162
O	-3.571953	0.829190	-2.840192
O	-4.817369	-0.784342	-1.349287
N	1.329074	-1.211246	0.830508
N	-2.265761	-0.805447	-1.517549
N	-1.896612	-1.356958	-0.365511
N	-3.591981	1.147434	-0.349204
N	-0.318979	-1.660522	-1.938755
C	0.842254	-0.063522	1.467348
C	2.423063	-0.855175	0.010803
C	1.654554	1.008740	1.077741
C	2.629421	0.473145	0.178336
C	-0.730867	-1.857487	-0.673801
C	-0.228892	0.112640	2.336847
C	3.187005	-1.812856	-0.827089
C	1.412608	2.287042	1.569277
C	-0.441011	1.397778	2.787768
C	0.349883	2.483550	2.428384
C	-1.310426	-0.985893	-2.455195
C	-2.500781	2.112887	-0.389146
C	-4.016833	0.731742	0.984958
H	-0.860186	-0.694968	2.672597
H	3.525467	-2.673916	-0.254893
H	2.595329	-2.178826	-1.665547
H	4.062069	-1.309494	-1.230228
H	2.046215	3.115168	1.281496
H	0.131262	3.462925	2.831337
H	-1.388335	-0.620590	-3.466148
H	-1.565754	1.687048	-0.015247
H	-2.773167	2.952435	0.247474
H	-2.354243	2.493184	-1.395921
H	-3.199701	0.274181	1.541769
H	-4.843343	0.032127	0.924882
H	-4.359008	1.619569	1.513903

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	1.858848
S2	O6	1.434197
S2	O5	1.436541
S2	N9	1.695725
S2	C18	1.765873
S3	O8	1.430924
S3	N10	1.756423
S3	N12	1.613868
S3	O7	1.436639
F4	C22	1.340385
N9	C15	1.412627
N9	C14	1.399939
N10	C24	1.350706
N10	N11	1.329521
N11	C18	1.305578
N12	C25	1.457536
N12	C26	1.460578
N13	C24	1.305681
N13	C18	1.344825
C14	C19	1.390833
C14	C16	1.400489
C15	C17	1.354653
C15	C20	1.484191
C16	C17	1.430439
C16	C21	1.390756
C19	C22	1.378370
C19	H27	1.078652
C20	H28	1.087837
C20	H30	1.087029
C20	H29	1.089507
C21	C23	1.380603
C21	H31	1.081697
C22	C23	1.390529
C23	H32	1.081361
C24	H33	1.077749
C25	H34	1.093350
C25	H36	1.086138
C25	H35	1.088265
C26	H37	1.089544
C26	H39	1.088625
C26	H38	1.084523

Total SCF energy

	Value	Units
Total Energy	-4548.37946069	Eh
Nuclear Repulsion	3551.22220894	Eh
Electronic Energy	-8099.60166963	Eh
One Electron Energy	-13359.94234772	Eh
Two Electron Energy	5260.34067810	Eh
Potential Energy	-9086.73306040	Eh
Kinetic Energy	4538.35359971	Eh
Virial Ratio	2.00220914
Dispersion correction	-0.027748519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.03674	44.12020	0.08346
y	-7.66074	9.45601	1.79527
z	4.91536	-5.05568	-0.14031
μ [Debye]			4.58204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.37946069	Eh
Final Single Point Energy	-4548.40720921
Nuclear Repulsion	3551.22220894	Eh
Dispersion correction	-0.027748519	Eh

Report data

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