amisulbrom_CONF23_gas

Title:	amisulbrom_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423515
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_CONF23_gas
Br	3.362594	0.379240	2.717160
S	0.857461	-1.633822	-1.857262
S	-4.235955	-0.605537	-0.618069
F	-0.565631	3.628783	-1.921674
O	1.518699	-2.903418	-1.762755
O	0.663265	-0.956307	-3.109221
O	-4.853664	-1.160294	-1.783487
O	-4.721428	-0.822209	0.716568
N	1.641835	-0.550814	-0.819670
N	-2.639915	-1.331958	-0.523899
N	-1.752842	-1.098317	-1.486008
N	-3.911489	0.956408	-0.857643
N	-0.847782	-2.349369	0.148583
C	1.229688	0.780882	-0.717153
C	2.376685	-0.900162	0.332856
C	1.739700	1.285140	0.485516
C	2.455609	0.212265	1.103043
C	-0.703204	-1.731172	-1.036729
C	0.446282	1.559713	-1.562181
C	2.955750	-2.243314	0.583097
C	1.485242	2.601190	0.856243
C	0.203164	2.850602	-1.145368
C	0.703486	3.388918	0.035192
C	-2.087513	-2.079661	0.456445
C	-3.249568	1.692292	0.211579
C	-3.663939	1.452328	-2.208494
H	0.057728	1.207656	-2.505265
H	2.182352	-2.993896	0.741796
H	3.582481	-2.578271	-0.240750
H	3.569588	-2.201536	1.479165
H	1.888194	2.999676	1.777582
H	0.481808	4.415453	0.292685
H	-2.617698	-2.391427	1.341452
H	-3.607800	1.371297	1.185197
H	-3.498208	2.745539	0.095478
H	-2.162576	1.586809	0.164454
H	-2.600800	1.447771	-2.447156
H	-4.038019	2.473349	-2.260288
H	-4.195757	0.856582	-2.942330

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	1.858999
S2	O5	1.434587
S2	O6	1.436712
S2	N9	1.692556
S2	C18	1.765907
S3	N10	1.756103
S3	O7	1.430915
S3	O8	1.436623
S3	N12	1.613179
F4	C22	1.341366
N9	C15	1.410803
N9	C14	1.397780
N10	C24	1.351030
N10	N11	1.329338
N11	C18	1.305411
N12	C25	1.457018
N12	C26	1.460142
N13	C24	1.305548
N13	C18	1.344632
C14	C19	1.390818
C14	C16	1.400286
C15	C17	1.355327
C15	C20	1.483912
C16	C17	1.430009
C16	C21	1.390746
C19	H27	1.079039
C19	C22	1.378127
C20	H29	1.087985
C20	H30	1.086959
C20	H28	1.089359
C21	H31	1.081678
C21	C23	1.380501
C22	C23	1.390621
C23	H32	1.081304
C24	H33	1.077744
C25	H36	1.093114
C25	H35	1.088407
C25	H34	1.085956
C26	H39	1.084555
C26	H37	1.089608
C26	H38	1.088624

Total SCF energy

	Value	Units
Total Energy	-4548.38009542	Eh
Nuclear Repulsion	3525.37876730	Eh
Electronic Energy	-8073.75886271	Eh
One Electron Energy	-13308.37201255	Eh
Two Electron Energy	5234.61314984	Eh
Potential Energy	-9086.73432731	Eh
Kinetic Energy	4538.35423189	Eh
Virial Ratio	2.00220914
Dispersion correction	-0.027006024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.86687	40.44952	-0.41735
y	1.50802	-0.17282	1.33520
z	-26.26007	27.40116	1.14110
μ [Debye]			4.58867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.38009542	Eh
Final Single Point Energy	-4548.40710144
Nuclear Repulsion	3525.3787673	Eh
Dispersion correction	-0.027006024	Eh

Report data

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