26-DtBP_water_cluster

Title:	26-DtBP_water_cluster
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/320038
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C13H24NO
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
26-DtBP_water_cluster
C	0.105194	-1.195319	0.666034
C	0.102612	-1.194891	2.047543
C	-0.008297	0.006993	2.731689
C	-0.116699	1.206021	2.042153
C	-0.114203	1.200709	0.660655
H	0.186697	-2.126142	2.585091
H	-0.010288	0.009246	3.815434
H	-0.202768	2.139496	2.575515
N	-0.003345	0.001406	0.042645
C	0.220022	-2.436097	-0.203869
C	1.484083	-2.317745	-1.074680
H	2.379651	-2.264956	-0.452500
H	1.566476	-3.202811	-1.707336
H	1.468372	-1.442006	-1.724204
C	-1.043258	-2.549590	-1.076386
H	-0.961689	-3.433905	-1.710213
H	-1.934035	-2.662230	-0.455277
H	-1.187106	-1.684676	-1.724765
C	0.335319	-3.697963	0.655667
H	0.415674	-4.563697	-0.002228
H	1.225778	-3.680722	1.286931
H	-0.544379	-3.843836	1.285354
C	-0.225784	2.437852	-0.214831
C	1.040900	2.547853	-1.082851
H	1.187428	1.680213	-1.726972
H	0.961704	3.429463	-1.720736
H	1.929211	2.663263	-0.458726
C	-1.486420	2.315773	-1.090084
H	-2.384405	2.265363	-0.471200
H	-1.566463	3.198260	-1.726632
H	-1.468062	1.437432	-1.736014
C	-0.344559	3.703263	0.639000
H	-1.237455	3.688518	1.266876
H	0.532674	3.851867	1.271482
H	-0.422464	4.566244	-0.022793
H	-0.001413	-0.000708	-0.977988
O	0.003039	-0.005116	-3.120312
H	0.069342	-0.767050	-3.702072
H	-0.060794	0.754434	-3.705454

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C10	1.519686
C1	C2	1.381511
C1	N9	1.353715
C2	C3	1.387401
C2	H6	1.078544
C3	C4	1.387400
C3	H7	1.083749
C4	C5	1.381510
C4	H8	1.078545
C5	C23	1.519687
C5	N9	1.353718
N9	H36	1.020637
C10	C11	1.539535
C10	C15	1.539494
C10	C19	1.531144
C11	H12	1.091759
C11	H13	1.091047
C11	H14	1.090434
C15	H17	1.091764
C15	H16	1.091056
C15	H18	1.090488
C19	H21	1.091654
C19	H22	1.091629
C19	H20	1.090311
C23	C28	1.539537
C23	C24	1.539496
C23	C32	1.531143
C24	H27	1.091764
C24	H26	1.091057
C24	H25	1.090487
C28	H29	1.091758
C28	H30	1.091047
C28	H31	1.090434
C32	H33	1.091654
C32	H34	1.091629
C32	H35	1.090310
O37	H38	0.960929
O37	H39	0.960928

Total SCF energy

	Value	Units
Total Energy	-640.13347592	Eh
Nuclear Repulsion	1098.18201250	Eh
Electronic Energy	-1738.31548842	Eh
One Electron Energy	-3028.10515519	Eh
Two Electron Energy	1289.78966677	Eh
Potential Energy	-1277.22906663	Eh
Kinetic Energy	637.09559071	Eh
Virial Ratio	2.00476833
Dispersion correction	-0.076661565	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.01717	-0.01643	0.00074
y	-0.01879	0.01819	-0.00060
z	-9.06024	8.75818	-0.30206
μ [Debye]			0.76778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-640.13347592	Eh
Final Single Point Energy	-640.21050838
Nuclear Repulsion	1098.1820125	Eh
Zero point vibrational energy	0.35500979	Eh
Dispersion correction	-0.076661565	Eh


Total enthalpy	-639.83618081	Eh
Final Gibbs free energy	-639.89802019	Eh

Report data

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