amisulbrom_CONF70_gas

Title:	amisulbrom_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423500
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_CONF70_gas
Br	3.868928	1.562911	-0.534179
S	0.356037	-2.617199	0.535591
S	-3.587467	0.211527	-1.661263
F	-1.503277	1.403150	3.774058
O	-0.437057	-2.850687	1.710333
O	1.188810	-3.629071	-0.046540
O	-3.382559	0.853549	-2.930074
O	-4.718930	-0.614131	-1.368807
N	1.319968	-1.256336	0.850147
N	-2.175828	-0.833262	-1.578904
N	-1.817578	-1.361433	-0.412812
N	-3.331202	1.244027	-0.447695
N	-0.282364	-1.804220	-1.994477
C	0.810686	-0.142205	1.528343
C	2.391259	-0.844476	0.025824
C	1.587041	0.963933	1.159528
C	2.561383	0.483985	0.228537
C	-0.684144	-1.933887	-0.717853
C	-0.248083	-0.021326	2.422093
C	3.171440	-1.755934	-0.848351
C	1.321196	2.219454	1.695858
C	-0.484159	1.242532	2.919070
C	0.270908	2.360130	2.580622
C	-1.245983	-1.097839	-2.521984
C	-3.784136	0.902651	0.898712
C	-2.152523	2.098723	-0.517395
H	-0.854288	-0.854499	2.740769
H	3.551274	-2.615742	-0.300761
H	2.577662	-2.126349	-1.683503
H	4.019649	-1.212582	-1.256849
H	1.928385	3.072505	1.424320
H	0.035319	3.319574	3.020332
H	-1.320041	-0.765919	-3.544670
H	-3.045919	0.307405	1.434648
H	-4.724233	0.362763	0.861988
H	-3.948049	1.836140	1.433762
H	-1.949352	2.398988	-1.541366
H	-1.270295	1.610670	-0.094657
H	-2.354885	2.999494	0.058704

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	1.858895
S2	O6	1.433971
S2	O5	1.436500
S2	N9	1.697073
S2	C18	1.766356
S3	O8	1.430891
S3	N10	1.758150
S3	N12	1.613839
S3	O7	1.436684
F4	C22	1.339927
N9	C15	1.413082
N9	C14	1.400216
N10	C24	1.350560
N10	N11	1.329315
N11	C18	1.305920
N12	C26	1.457617
N12	C25	1.460992
N13	C24	1.306063
N13	C18	1.344622
C14	C19	1.390824
C14	C16	1.400819
C15	C17	1.354564
C15	C20	1.484460
C16	C17	1.430537
C16	C21	1.390919
C19	C22	1.378425
C19	H27	1.078525
C20	H28	1.087841
C20	H30	1.086996
C20	H29	1.089614
C21	C23	1.380472
C21	H31	1.081715
C22	C23	1.390575
C23	H32	1.081379
C24	H33	1.077749
C25	H35	1.084717
C25	H36	1.088369
C25	H34	1.089270
C26	H38	1.093265
C26	H37	1.086257
C26	H39	1.088223

Total SCF energy

	Value	Units
Total Energy	-4548.37901578	Eh
Nuclear Repulsion	3566.06748111	Eh
Electronic Energy	-8114.44649689	Eh
One Electron Energy	-13389.53433269	Eh
Two Electron Energy	5275.08783580	Eh
Potential Energy	-9086.73170547	Eh
Kinetic Energy	4538.35268969	Eh
Virial Ratio	2.00220924
Dispersion correction	-0.028264605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.50646	41.69765	0.19119
y	-7.95510	9.75898	1.80388
z	3.79091	-3.97044	-0.17953
μ [Debye]			4.63330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.37901578	Eh
Final Single Point Energy	-4548.40728038
Nuclear Repulsion	3566.06748111	Eh
Dispersion correction	-0.028264605	Eh

Report data

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