amisulbrom_CONF38_octanol

Title:	amisulbrom_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423477
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_CONF38_octanol
Br	4.519551	1.191042	-0.247083
S	0.268459	-2.359470	0.390907
S	-3.994492	0.048732	-1.740363
F	-1.306696	1.919402	3.361799
O	-0.503959	-2.611566	1.580404
O	0.950021	-3.426701	-0.292174
O	-3.821452	1.155975	-2.642346
O	-4.769417	-1.106407	-2.099465
N	1.391391	-1.162551	0.757849
N	-2.344503	-0.528823	-1.569149
N	-2.000783	-1.226154	-0.491849
N	-4.381600	0.543130	-0.269492
N	-0.270884	-1.036944	-1.917234
C	0.993898	0.019097	1.397737
C	2.608902	-0.936166	0.074960
C	1.978806	0.981074	1.146383
C	2.966871	0.344947	0.329449
C	-0.756206	-1.501700	-0.757638
C	-0.137962	0.308310	2.151109
C	3.336868	-1.966818	-0.703073
C	1.852979	2.264512	1.668178
C	-0.225633	1.596120	2.635177
C	0.735523	2.575442	2.416855
C	-1.305182	-0.417634	-2.419608
C	-3.673974	1.686636	0.297551
C	-4.947523	-0.389200	0.704025
H	-0.909353	-0.410390	2.383316
H	4.314371	-1.580297	-0.981532
H	3.496639	-2.876311	-0.126646
H	2.819729	-2.232855	-1.624499
H	2.609802	3.016281	1.487911
H	0.602807	3.565741	2.831304
H	-1.350408	0.107750	-3.359812
H	-4.368586	2.235457	0.930233
H	-3.319298	2.363679	-0.474002
H	-2.826778	1.361656	0.903672
H	-5.629259	0.174352	1.337783
H	-4.171524	-0.838279	1.323269
H	-5.517478	-1.173195	0.216480

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	1.859860
S2	O5	1.440516
S2	O6	1.438787
S2	N9	1.681737
S2	C18	1.762062
S3	O7	1.438577
S3	N12	1.599295
S3	N10	1.756516
S3	O8	1.436596
F4	C22	1.342083
N9	C14	1.401338
N9	C15	1.414185
N10	N11	1.328529
N10	C24	1.347528
N11	C18	1.302130
N12	C25	1.459410
N12	C26	1.461931
N13	C24	1.306023
N13	C18	1.340223
C14	C16	1.399508
C14	C19	1.390079
C15	C20	1.482401
C15	C17	1.354311
C16	C21	1.391156
C16	C17	1.431192
C19	C22	1.378573
C19	H27	1.079580
C20	H28	1.087405
C20	H30	1.089603
C20	H29	1.088564
C21	C23	1.380544
C21	H31	1.081866
C22	C23	1.389445
C23	H32	1.081699
C24	H33	1.077988
C25	H36	1.091208
C25	H34	1.088107
C25	H35	1.086037
C26	H38	1.089637
C26	H39	1.084987
C26	H37	1.088119

Solvation input


CPCM Dielectric	-0.02669137Eh
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	-4548.40126878	Eh
Nuclear Repulsion	3485.52179480	Eh
Electronic Energy	-8033.92306358	Eh
One Electron Energy	-13229.19322864	Eh
Two Electron Energy	5195.27016507	Eh
Potential Energy	-9086.75318637	Eh
Kinetic Energy	4538.35191759	Eh
Virial Ratio	2.00221432
Dispersion correction	-0.025444387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.20551	53.64916	-0.55636
y	-9.27502	11.42529	2.15028
z	3.65703	-3.23954	0.41749
μ [Debye]			5.74441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40126878	Eh
Final Single Point Energy	-4548.42671317
CPCM Dielectric	-0.02669137	Eh
Nuclear Repulsion	3485.5217948	Eh
Dispersion correction	-0.025444387	Eh

Report data

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