SP_constrB7

Title:	SP_constrB7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484671
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H15
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

31
SP_constrB7
C	-0.017989	-3.475570	0.246728
C	0.780795	-2.902012	1.259277
C	1.212078	-1.610357	1.154202
C	0.865703	-0.815738	0.019115
C	0.052831	-1.407408	-0.997988
C	-0.373361	-2.696025	-0.881733
H	1.047853	-3.500409	2.122059
H	1.825146	-1.170587	1.933629
H	-0.228883	-0.827104	-1.867172
H	-0.989951	-3.123893	-1.660386
C	1.330172	0.479045	-0.044861
H	1.931043	0.824110	0.795435
H	2.031860	1.916545	-1.387817
H	0.585544	1.081726	-1.963205
C	0.225317	2.606665	-0.464842
C	-1.119756	2.384817	-0.183694
C	0.802310	3.836872	-0.164716
C	-1.889229	3.399374	0.369614
H	-1.573939	1.424380	-0.409297
C	0.032241	4.849316	0.390124
H	1.850726	4.012577	-0.382951
C	-1.313476	4.631549	0.656545
H	-2.939488	3.228873	0.575868
H	0.482180	5.810835	0.608139
H	-1.915967	5.423025	1.086817
C	1.069264	1.496123	-1.079864
C	-0.447322	-4.860659	0.411516
C	-1.169950	-5.549718	-0.473274
H	-0.134409	-5.343258	1.331896
H	-1.444222	-6.579051	-0.274698
H	-1.510385	-5.133016	-1.413878

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	C6	1.416829
C1	C27	1.459436
C1	C2	1.411482
C2	C3	1.365803
C2	H7	1.083417
C3	H8	1.084784
C3	C4	1.428222
C4	C11	1.377058
C4	C5	1.430151
C5	C6	1.362237
C5	H9	1.082403
C6	H10	1.081460
C11	H12	1.089134
C11	C26	1.474365
H13	C26	1.094614
H14	C26	1.089037
C15	C17	1.391548
C15	C26	1.524402
C15	C16	1.391935
C16	C18	1.388368
C16	H19	1.086102
C17	C20	1.387767
C17	H21	1.085207
C18	C22	1.389991
C18	H23	1.083815
C20	H24	1.083741
C20	C22	1.389013
C22	H25	1.083773
C27	H29	1.085318
C27	C28	1.334109
C28	H30	1.083598
C28	H31	1.083639

Total SCF energy

	Value	Units
Total Energy	-618.90327988806257	Eh
Nuclear Repulsion	932.59645721847323	Eh
Electronic Energy	-1551.49973738140125	Eh
One Electron Energy	-2667.29231644339961	Eh
Two Electron Energy	1115.79257906199837	Eh
Potential Energy	-1234.98882986737544	Eh
Kinetic Energy	616.08554997931299	Eh
Virial Ratio	2.00457360168380

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.887178470	1.429084807	0.541906337
y	-1.999223962	-0.023375554	-2.022599516
z	-0.963851792	0.919534725	-0.044317067
μ [Debye]			5.323556248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-618.90327989	Eh
Dispersion correction	-0.07094303	Eh
Final Single Point Energy	-618.97422292	Eh
Nuclear Repulsion	932.59645722	Eh

Report data

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