amisulbrom_CONF95_octanol

Title:	amisulbrom_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423442
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_CONF95_octanol
Br	4.762054	0.964350	-0.297054
S	0.148216	-2.098183	0.546915
S	-3.858148	0.651259	-1.632639
F	-0.758387	2.390747	3.568272
O	-0.586948	-2.136699	1.785052
O	0.748580	-3.281551	-0.008076
O	-3.437824	1.969654	-1.249835
O	-4.326198	0.360372	-2.960450
N	1.344122	-0.931974	0.718772
N	-2.414579	-0.344833	-1.536159
N	-1.957473	-0.711239	-0.345498
N	-4.820776	0.027964	-0.517803
N	-0.617923	-1.460630	-1.988484
C	1.153593	0.254538	1.435898
C	2.556871	-0.861492	-0.001374
C	2.277503	1.057863	1.205604
C	3.123941	0.328243	0.313018
C	-0.891009	-1.379778	-0.679483
C	0.097393	0.687251	2.230658
C	3.061305	-1.918210	-0.911654
C	2.378439	2.310410	1.803825
C	0.237078	1.937987	2.791288
C	1.347037	2.753903	2.605967
C	-1.610350	-0.795690	-2.517783
C	-5.304649	-1.337644	-0.700022
C	-4.745795	0.486350	0.868251
H	-0.789571	0.105856	2.428597
H	3.996647	-1.586961	-1.356098
H	3.259516	-2.853783	-0.391126
H	2.370769	-2.122459	-1.729632
H	3.246650	2.935844	1.644070
H	1.392951	3.722543	3.085110
H	-1.784271	-0.618899	-3.566796
H	-4.638677	-2.059254	-0.224057
H	-5.412070	-1.586957	-1.751730
H	-6.288105	-1.409996	-0.240539
H	-5.747057	0.420002	1.289058
H	-4.429421	1.522470	0.926024
H	-4.068403	-0.132520	1.456068

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	1.860170
S2	O6	1.438336
S2	N9	1.679217
S2	O5	1.440463
S2	C18	1.760723
S3	O7	1.435749
S3	O8	1.437626
S3	N12	1.599378
S3	N10	1.756530
F4	C22	1.341509
N9	C14	1.399422
N9	C15	1.412210
N10	C24	1.346715
N10	N11	1.326979
N11	C18	1.302243
N12	C26	1.461809
N12	C25	1.460213
N13	C24	1.306604
N13	C18	1.339626
C14	C16	1.400550
C14	C19	1.390842
C15	C20	1.483144
C15	C17	1.354947
C16	C21	1.391736
C16	C17	1.430214
C19	C22	1.377737
C19	H27	1.078844
C20	H29	1.088822
C20	H30	1.089792
C20	H28	1.087254
C21	C23	1.379822
C21	H31	1.081887
C22	C23	1.389990
C23	H32	1.081642
C24	H33	1.077929
C25	H36	1.087909
C25	H34	1.091230
C25	H35	1.086180
C26	H39	1.089674
C26	H38	1.084885
C26	H37	1.088120

Solvation input


CPCM Dielectric	-0.02823514Eh
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	-4548.40245728	Eh
Nuclear Repulsion	3441.99664644	Eh
Electronic Energy	-7990.39910372	Eh
One Electron Energy	-13142.75864611	Eh
Two Electron Energy	5152.35954239	Eh
Potential Energy	-9086.76505747	Eh
Kinetic Energy	4538.36260019	Eh
Virial Ratio	2.00221222
Dispersion correction	-0.023864574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.42639	59.70549	-1.72091
y	-14.70440	14.60032	-0.10408
z	0.80453	-1.24866	-0.44413
μ [Debye]			4.52525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40245728	Eh
Final Single Point Energy	-4548.42632185
CPCM Dielectric	-0.02823514	Eh
Nuclear Repulsion	3441.99664644	Eh
Dispersion correction	-0.023864574	Eh

Report data

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