amisulbrom_CONF68_gas

Title:	amisulbrom_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423501
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_CONF68_gas
Br	2.299010	-1.600491	3.136176
S	1.502434	-0.303503	-2.213335
S	-3.744517	-0.019437	-1.327697
F	-0.021777	4.276198	0.392120
O	2.282001	-1.394907	-2.720721
O	1.485903	0.989875	-2.838190
O	-4.205797	0.465535	-2.592395
O	-4.403084	-1.062840	-0.591699
N	1.923941	-0.064697	-0.587128
N	-2.173927	-0.751313	-1.621174
N	-1.155443	0.011165	-2.006255
N	-3.381299	1.220688	-0.360719
N	-0.471693	-2.093808	-1.610478
C	1.402932	1.005838	0.149946
C	2.260978	-1.113140	0.298328
C	1.449010	0.645433	1.502722
C	1.993091	-0.676638	1.552322
C	-0.165424	-0.840229	-1.988519
C	0.909065	2.240571	-0.257137
C	2.836907	-2.413799	-0.126282
C	1.009580	1.530902	2.481162
C	0.472594	3.081532	0.744001
C	0.511255	2.759437	2.096171
C	-1.754460	-2.012109	-1.379282
C	-2.802436	0.921609	0.943094
C	-2.993472	2.503736	-0.941717
H	0.875594	2.556482	-1.287854
H	3.138791	-2.970737	0.757034
H	2.115103	-3.019887	-0.672937
H	3.711664	-2.282603	-0.759510
H	1.058146	1.261421	3.527638
H	0.162935	3.475410	2.827923
H	-2.404994	-2.806180	-1.050967
H	-3.239543	0.021760	1.366327
H	-3.033482	1.749281	1.610851
H	-1.715634	0.814353	0.891469
H	-1.920226	2.557270	-1.120741
H	-3.278437	3.282038	-0.236105
H	-3.521711	2.679629	-1.872551

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	1.858947
S2	N9	1.696834
S2	O5	1.433990
S2	O6	1.436504
S2	C18	1.766456
S3	O7	1.430887
S3	O8	1.436695
S3	N10	1.757420
S3	N12	1.613965
F4	C22	1.339944
N9	C14	1.400276
N9	C15	1.413103
N10	C24	1.350582
N10	N11	1.329274
N11	C18	1.305881
N12	C26	1.460884
N12	C25	1.457552
N13	C24	1.305993
N13	C18	1.344684
C14	C19	1.390750
C14	C16	1.400720
C15	C20	1.484487
C15	C17	1.354547
C16	C21	1.390863
C16	C17	1.430509
C19	C22	1.378405
C19	H27	1.078563
C20	H28	1.086996
C20	H30	1.087837
C20	H29	1.089576
C21	H31	1.081707
C21	C23	1.380523
C22	C23	1.390541
C23	H32	1.081390
C24	H33	1.077745
C25	H36	1.093301
C25	H35	1.088266
C25	H34	1.086240
C26	H38	1.088507
C26	H37	1.089391
C26	H39	1.084632

Total SCF energy

	Value	Units
Total Energy	-4548.37919895	Eh
Nuclear Repulsion	3564.59626575	Eh
Electronic Energy	-8112.97546470	Eh
One Electron Energy	-13386.60575081	Eh
Two Electron Energy	5273.63028610	Eh
Potential Energy	-9086.73206458	Eh
Kinetic Energy	4538.35286563	Eh
Virial Ratio	2.00220924
Dispersion correction	-0.028179683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.97531	28.36424	-0.61108
y	17.73870	-17.51463	0.22407
z	-25.73546	27.45210	1.71664
μ [Debye]			4.66645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.37919895	Eh
Final Single Point Energy	-4548.40737863
Nuclear Repulsion	3564.59626575	Eh
Dispersion correction	-0.028179683	Eh

Report data

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