amisulbrom_CONF32_octanol

Title:	amisulbrom_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423480
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_CONF32_octanol
Br	2.887022	1.918044	-1.199626
S	0.511333	-2.617601	0.954016
S	-3.003600	-0.082724	-2.095814
F	-0.437567	1.145442	4.781015
O	0.377129	-3.021079	2.329393
O	1.071880	-3.504970	-0.029707
O	-2.900061	-0.914482	-3.260902
O	-4.267795	0.377895	-1.588478
N	1.386999	-1.178401	0.927075
N	-2.422740	-1.067590	-0.763065
N	-1.145935	-1.430851	-0.751219
N	-1.935335	1.111565	-2.169412
N	-2.184978	-2.095292	1.128714
C	1.042773	-0.125102	1.789190
C	2.013271	-0.646922	-0.225104
C	1.494396	1.061786	1.200740
C	2.094682	0.693166	-0.045485
C	-1.064302	-2.038262	0.398949
C	0.377802	-0.128292	3.009517
C	2.508808	-1.460684	-1.361125
C	1.300864	2.281536	1.840924
C	0.198817	1.103839	3.601849
C	0.641992	2.301295	3.053788
C	-3.042164	-1.466310	0.365125
C	-1.819499	2.001353	-1.017548
C	-0.711161	0.950122	-2.952663
H	0.022055	-1.019634	3.503052
H	1.698962	-1.896744	-1.945685
H	3.085506	-0.827107	-2.030903
H	3.160957	-2.267921	-1.032126
H	1.653869	3.204693	1.400901
H	0.470693	3.232381	3.577078
H	-4.082976	-1.283879	0.578143
H	-1.519050	2.983424	-1.377131
H	-1.065646	1.642103	-0.312006
H	-2.767865	2.116615	-0.500315
H	-0.385506	1.943999	-3.252265
H	-0.891194	0.372995	-3.853586
H	0.078002	0.475402	-2.369741

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	1.860153
S2	O6	1.438523
S2	O5	1.439607
S2	N9	1.684878
S2	C18	1.768151
S3	N10	1.756012
S3	O7	1.435260
S3	N12	1.604036
S3	O8	1.437967
F4	C22	1.340577
N9	C15	1.414992
N9	C14	1.403985
N10	C24	1.347396
N10	N11	1.327528
N11	C18	1.303265
N12	C26	1.462241
N12	C25	1.460113
N13	C24	1.308990
N13	C18	1.338553
C14	C19	1.389746
C14	C16	1.399621
C15	C20	1.482670
C15	C17	1.354521
C16	C17	1.431538
C16	C21	1.391072
C19	C22	1.378782
C19	H27	1.079177
C20	H29	1.087476
C20	H28	1.089821
C20	H30	1.088655
C21	C23	1.380414
C21	H31	1.081874
C22	C23	1.389488
C23	H32	1.081710
C24	H33	1.077937
C25	H34	1.088133
C25	H35	1.093227
C25	H36	1.086376
C26	H39	1.089924
C26	H38	1.084965
C26	H37	1.087936

Solvation input


CPCM Dielectric	-0.02749490Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4548.39900981	Eh
Nuclear Repulsion	3602.48025897	Eh
Electronic Energy	-8150.87926878	Eh
One Electron Energy	-13462.10447436	Eh
Two Electron Energy	5311.22520558	Eh
Potential Energy	-9086.74312184	Eh
Kinetic Energy	4538.34411203	Eh
Virial Ratio	2.00221554
Dispersion correction	-0.028574286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.05413	27.28783	0.23370
y	-10.66702	13.58614	2.91912
z	-0.46210	-0.56749	-1.02959
μ [Debye]			7.89020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.39900981	Eh
Final Single Point Energy	-4548.42758409
CPCM Dielectric	-0.0274949	Eh
Nuclear Repulsion	3602.48025897	Eh
Dispersion correction	-0.028574286	Eh

Report data

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