SP_constrB17

Title:	SP_constrB17
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484658
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H17O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

35
SP_constrB17
C	-0.033902	-2.947453	-0.583615
C	-0.054787	-2.554136	0.804333
C	0.323211	-1.288010	1.127551
C	0.738963	-0.350848	0.116427
C	0.742565	-0.772208	-1.247824
C	0.365832	-2.036468	-1.588591
H	0.319213	-0.957704	2.157954
H	1.046528	-0.082921	-2.024265
H	0.372605	-2.347095	-2.623540
C	1.118413	0.909712	0.490892
H	1.072291	1.139859	1.554233
H	2.493707	2.414905	0.012901
H	1.676750	1.758407	-1.405280
C	0.496129	3.150472	-0.239542
C	-0.758641	2.998855	-0.822765
C	0.789949	4.309993	0.470810
C	-1.703720	4.009953	-0.714258
H	-0.997559	2.093929	-1.374028
C	-0.156192	5.319950	0.581188
H	1.767643	4.433775	0.925412
C	-1.402813	5.171403	-0.012236
H	-2.675601	3.892758	-1.179629
H	0.083662	6.226102	1.125292
H	-2.140676	5.960985	0.069880
C	1.535363	2.044477	-0.363940
O	-0.404902	-4.174274	-0.813732
C	-0.423765	-4.690952	-2.162084
H	-1.124856	-4.119039	-2.771334
H	0.580940	-4.664353	-2.585929
H	-0.762879	-5.717968	-2.063706
O	-0.458337	-3.513994	1.644920
C	-0.502190	-3.190562	3.036456
H	0.494259	-2.926033	3.401543
H	-1.204349	-2.372210	3.219358
H	-0.849323	-4.090901	3.536482

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	C2	1.442752
C1	O26	1.302185
C1	C6	1.414093
C2	O31	1.338195
C2	C3	1.360304
C3	C4	1.439963
C3	H7	1.082057
C4	C5	1.427844
C4	C10	1.368655
C5	H8	1.081837
C5	C6	1.362499
C6	H9	1.080581
C10	H11	1.088939
C10	C25	1.480634
H12	C25	1.094372
H13	C25	1.089135
C14	C16	1.391193
C14	C25	1.522730
C14	C15	1.391971
C15	H18	1.086215
C15	C17	1.388261
C16	H20	1.085297
C16	C19	1.388301
C17	C21	1.390088
C17	H22	1.083908
C19	H23	1.083831
C19	C21	1.388626
C21	H24	1.083801
O26	C27	1.444079
C27	H28	1.090779
C27	H30	1.086020
C27	H29	1.090772
O31	C32	1.429302
C32	H35	1.086802
C32	H34	1.093700
C32	H33	1.093698

Total SCF energy

	Value	Units
Total Energy	-770.65125255370117	Eh
Nuclear Repulsion	1205.99367966284353	Eh
Electronic Energy	-1976.64493405349663	Eh
One Electron Energy	-3419.21717903998797	Eh
Two Electron Energy	1442.57224498649134	Eh
Potential Energy	-1537.88650073251074	Eh
Kinetic Energy	767.23524817880946	Eh
Virial Ratio	2.00445235588824

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.180004790	0.373126465	0.553131255
y	0.570907343	-2.027793731	-1.456886388
z	-0.009167337	-0.377035677	-0.386203014
μ [Debye]			4.080852455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-770.65125255	Eh
Dispersion correction	-0.07537038	Eh
Final Single Point Energy	-770.72662293	Eh
Nuclear Repulsion	1205.99367966	Eh

Report data

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