bromobutide_CONF6_water

Title:	bromobutide_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379644
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22BrNO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
bromobutide_CONF6_water
Br	1.468607	-0.869138	-2.005533
O	0.156537	-1.069554	1.071793
N	-0.370569	1.021422	0.403060
C	3.020289	-0.261527	0.431714
C	-1.689533	1.107970	1.035409
C	1.733869	0.123294	-0.317712
C	3.157414	-1.745217	0.765658
C	3.018379	0.558642	1.730148
C	4.227514	0.169327	-0.403282
C	0.434808	-0.045336	0.462684
C	-2.542188	-0.091254	0.631395
C	-2.353070	2.374571	0.489778
C	-1.526473	1.256260	2.547513
C	-3.325635	-0.782393	1.548987
C	-2.589047	-0.486821	-0.705709
C	-4.130087	-1.842661	1.146580
C	-3.385846	-1.546992	-1.109222
C	-4.161938	-2.232690	-0.182791
H	1.841600	1.164457	-0.631715
H	-0.057072	1.834257	-0.106038
H	2.379776	-2.100676	1.437153
H	4.117077	-1.909135	1.259183
H	3.144062	-2.370435	-0.127551
H	2.223621	0.256376	2.413392
H	3.965210	0.417276	2.253636
H	2.908499	1.627141	1.532918
H	4.182856	1.229906	-0.659549
H	5.145001	0.004734	0.164139
H	4.313220	-0.398471	-1.330319
H	-3.347012	2.490261	0.919752
H	-1.769853	3.260511	0.749462
H	-2.457167	2.338822	-0.595224
H	-1.100431	0.368396	3.012362
H	-2.482948	1.463108	3.026783
H	-0.869471	2.099547	2.759167
H	-3.316816	-0.508570	2.595189
H	-1.988447	0.028680	-1.445326
H	-4.727209	-2.366609	1.881915
H	-3.399671	-1.840132	-2.151169
H	-4.781989	-3.062649	-0.495734

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	C6	1.975861
O2	C10	1.223712
N3	H20	1.009040
N3	C10	1.337969
N3	C5	1.465272
C4	C7	1.526977
C4	C8	1.535777
C4	C6	1.537727
C4	C9	1.529786
C5	C13	1.528083
C5	C12	1.530449
C5	C11	1.525905
C6	H19	1.092806
C6	C10	1.524799
C7	H22	1.091508
C7	H21	1.087188
C7	H23	1.090366
C8	H25	1.091106
C8	H26	1.092091
C8	H24	1.090792
C9	H28	1.091256
C9	H27	1.092014
C9	H29	1.090476
C11	C14	1.390481
C11	C15	1.395176
C12	H31	1.092002
C12	H30	1.089120
C12	H32	1.090570
C13	H33	1.088990
C13	H34	1.089647
C13	H35	1.089762
C14	H36	1.081478
C14	C16	1.390411
C15	H37	1.083280
C15	C17	1.386245
C16	H38	1.082494
C16	C18	1.385772
C17	H39	1.082486
C17	C18	1.389523
C18	H40	1.082233

Solvation input


CPCM Dielectric	-0.03627530Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3289.14985385	Eh
Nuclear Repulsion	1821.40623055	Eh
Electronic Energy	-5110.55608440	Eh
One Electron Energy	-8175.45016811	Eh
Two Electron Energy	3064.89408371	Eh
Potential Energy	-6571.21461716	Eh
Kinetic Energy	3282.06476331	Eh
Virial Ratio	2.00215873
Dispersion correction	-0.021938941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.85197	10.07756	0.22559
y	15.82909	-13.15323	2.67586
z	34.95523	-34.79123	0.16400
μ [Debye]			6.83833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3289.14985385	Eh
Final Single Point Energy	-3289.17179279
CPCM Dielectric	-0.0362753	Eh
Nuclear Repulsion	1821.40623055	Eh
Dispersion correction	-0.021938941	Eh

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