amisulbrom_CONF25_octanol

Title:	amisulbrom_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423483
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_CONF25_octanol
Br	4.584266	1.143901	-0.152051
S	0.253074	-2.339074	0.348923
S	-4.030748	0.060331	-1.753395
F	-1.364701	1.973985	3.230061
O	-0.518964	-2.608970	1.534503
O	0.929132	-3.391628	-0.361714
O	-3.866247	1.247221	-2.549360
O	-4.752152	-1.083494	-2.237959
N	1.382167	-1.154534	0.737836
N	-2.367694	-0.477249	-1.572346
N	-2.026004	-1.216040	-0.522442
N	-4.482642	0.409590	-0.260263
N	-0.277327	-0.922959	-1.906377
C	0.980689	0.034034	1.360170
C	2.628265	-0.951105	0.102503
C	1.987134	0.981141	1.140284
C	2.996260	0.325702	0.365556
C	-0.771030	-1.450846	-0.777786
C	-0.173091	0.340860	2.072053
C	3.371854	-1.997089	-0.639543
C	1.858002	2.269611	1.648714
C	-0.262412	1.632848	2.544337
C	0.717290	2.599457	2.353052
C	-1.317066	-0.304568	-2.398357
C	-3.834151	1.517474	0.433131
C	-5.060678	-0.618301	0.603241
H	-0.959241	-0.368521	2.283620
H	4.372391	-1.634040	-0.862320
H	3.477637	-2.912188	-0.059694
H	2.899675	-2.246747	-1.589259
H	2.630657	3.010605	1.492483
H	0.581055	3.594395	2.755041
H	-1.358182	0.263518	-3.313549
H	-3.038706	1.154691	1.085157
H	-4.581147	2.024880	1.040290
H	-3.419857	2.242787	-0.261194
H	-4.294242	-1.124783	1.189310
H	-5.619584	-1.349598	0.028725
H	-5.755765	-0.121980	1.277305

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	1.859874
S2	O5	1.440308
S2	O6	1.438725
S2	N9	1.682034
S2	C18	1.762728
S3	N12	1.598635
S3	O7	1.438516
S3	N10	1.757134
S3	O8	1.436510
F4	C22	1.342249
N9	C14	1.400421
N9	C15	1.413433
N10	N11	1.328481
N10	C24	1.347565
N11	C18	1.302035
N12	C25	1.459021
N12	C26	1.461617
N13	C24	1.305951
N13	C18	1.340196
C14	C16	1.399390
C14	C19	1.390010
C15	C20	1.482444
C15	C17	1.354568
C16	C21	1.391162
C16	C17	1.431132
C19	C22	1.378500
C19	H27	1.079821
C20	H28	1.087432
C20	H30	1.089607
C20	H29	1.088495
C21	C23	1.380621
C21	H31	1.081885
C22	C23	1.389510
C23	H32	1.081692
C24	H33	1.077956
C25	H34	1.090634
C25	H35	1.088166
C25	H36	1.086189
C26	H39	1.088045
C26	H37	1.089690
C26	H38	1.085007

Solvation input


CPCM Dielectric	-0.02683525Eh
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	-4548.40095117	Eh
Nuclear Repulsion	3482.66037304	Eh
Electronic Energy	-8031.06132421	Eh
One Electron Energy	-13223.53838137	Eh
Two Electron Energy	5192.47705715	Eh
Potential Energy	-9086.75719668	Eh
Kinetic Energy	4538.35624551	Eh
Virial Ratio	2.00221329
Dispersion correction	-0.025445743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.49513	54.83839	-0.65674
y	-9.98528	11.93404	1.94876
z	3.10545	-2.57261	0.53284
μ [Debye]			5.39968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40095117	Eh
Final Single Point Energy	-4548.42639691
CPCM Dielectric	-0.02683525	Eh
Nuclear Repulsion	3482.66037304	Eh
Dispersion correction	-0.025445743	Eh

Report data

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