amisulbrom_CONF67_octanol

Title:	amisulbrom_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423460
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_CONF67_octanol
Br	4.281915	1.378114	-0.172557
S	0.308510	-2.498808	0.305611
S	-3.879328	0.147794	-1.639918
F	-1.661857	1.581748	3.313262
O	-0.477151	-2.827860	1.466307
O	1.080090	-3.494195	-0.387808
O	-3.776343	0.967127	-2.817402
O	-4.834587	-0.917539	-1.523398
N	1.336920	-1.236070	0.737888
N	-2.307930	-0.632095	-1.612073
N	-1.943801	-1.305885	-0.525779
N	-3.882711	1.048502	-0.309621
N	-0.292939	-1.285569	-2.053181
C	0.836049	-0.101355	1.391213
C	2.542631	-0.899327	0.079995
C	1.742428	0.942184	1.170962
C	2.792693	0.401510	0.362529
C	-0.737238	-1.673296	-0.848830
C	-0.329323	0.083920	2.125868
C	3.361537	-1.852587	-0.706674
C	1.499470	2.204452	1.703241
C	-0.537330	1.355289	2.616756
C	0.342893	2.413695	2.427884
C	-1.313684	-0.620061	-2.523112
C	-4.269994	0.455818	0.970219
C	-2.920903	2.145400	-0.236018
H	-1.040629	-0.700112	2.336357
H	3.576994	-2.763008	-0.150277
H	2.884074	-2.130974	-1.645831
H	4.312924	-1.387869	-0.954265
H	2.195514	3.018097	1.548234
H	0.117716	3.385438	2.846362
H	-1.381199	-0.131230	-3.481377
H	-4.693090	1.249567	1.581911
H	-3.419125	0.016783	1.490050
H	-5.033801	-0.303164	0.836020
H	-2.869422	2.691083	-1.173807
H	-1.921171	1.797555	0.034356
H	-3.266494	2.836247	0.529468

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	1.859531
S2	O6	1.437693
S2	N9	1.684933
S2	O5	1.439706
S2	C18	1.762893
S3	N12	1.606542
S3	O7	1.438187
S3	N10	1.754507
S3	O8	1.435629
F4	C22	1.342000
N9	C15	1.414199
N9	C14	1.401886
N10	C24	1.348578
N10	N11	1.329142
N11	C18	1.301978
N12	C26	1.460711
N12	C25	1.462618
N13	C18	1.340968
N13	C24	1.306008
C14	C16	1.399645
C14	C19	1.390013
C15	C17	1.354449
C15	C20	1.482619
C16	C17	1.431415
C16	C21	1.391284
C19	C22	1.378629
C19	H27	1.079337
C20	H30	1.087383
C20	H29	1.089718
C20	H28	1.088515
C21	H31	1.081907
C21	C23	1.380783
C22	C23	1.389492
C23	H32	1.081718
C24	H33	1.077862
C25	H34	1.087757
C25	H35	1.089474
C25	H36	1.085110
C26	H38	1.092503
C26	H37	1.086217
C26	H39	1.087507

Solvation input


CPCM Dielectric	-0.02708194Eh
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	-4548.40121417	Eh
Nuclear Repulsion	3530.00396294	Eh
Electronic Energy	-8078.40517711	Eh
One Electron Energy	-13317.80719462	Eh
Two Electron Energy	5239.40201751	Eh
Potential Energy	-9086.75133620	Eh
Kinetic Energy	4538.35012203	Eh
Virial Ratio	2.00221470
Dispersion correction	-0.027244761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.13294	48.18896	0.05602
y	-7.11987	9.86605	2.74618
z	2.03072	-1.83667	0.19404
μ [Debye]			6.99910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40121417	Eh
Final Single Point Energy	-4548.42845893
CPCM Dielectric	-0.02708194	Eh
Nuclear Repulsion	3530.00396294	Eh
Dispersion correction	-0.027244761	Eh

Report data

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