/Propyl_Optimizations 03_V_IV_OCH3_2

Title:	/Propyl_Optimizations 03_V_IV_OCH3_2_HOCH3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330428
Program:	TURBOMOLE 7.3
Author:	Duggan, Genevieve
Formula:	C9H22O4V
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

36
/Propyl_Optimizations 03_V_IV_OCH3_2_HOCH3
V	-0.143036	0.079736	-0.489897
O	-0.485039	0.833918	-1.839428
O	1.263344	0.540948	0.529481
O	0.111835	-1.922909	-0.960124
O	-1.595659	-0.410157	0.514647
H	0.955936	-2.128860	-1.373205
C	-2.427039	0.495916	1.182725
C	-3.837655	0.484997	0.620871
H	-2.024467	1.523112	1.122921
H	-2.449850	0.234193	2.250290
C	-3.901962	0.960140	-0.820147
H	-4.226079	-0.536519	0.699025
H	-4.469238	1.113404	1.259878
H	-4.920069	0.908061	-1.212969
H	-3.560948	1.995862	-0.906304
H	-3.256090	0.355107	-1.458598
C	-0.229700	-2.961817	-0.010137
C	0.631876	-2.897294	1.228970
H	-0.128256	-3.919322	-0.529994
H	-1.275808	-2.779680	0.225148
C	2.119423	-3.013618	0.941064
H	0.420665	-1.958195	1.748367
H	0.305575	-3.706761	1.890149
H	2.694948	-3.045738	1.867412
H	2.352693	-3.921519	0.375461
H	2.482497	-2.148076	0.379447
C	2.387144	1.370428	0.523313
C	2.862899	1.732745	-0.872599
H	3.195672	0.858039	1.065713
H	2.156062	2.285757	1.083102
C	3.314818	0.530033	-1.682724
H	2.051963	2.248713	-1.397467
H	3.687958	2.446570	-0.774180
H	3.688566	0.827455	-2.664221
H	4.108745	-0.019845	-1.168473
H	2.483856	-0.159897	-1.857683

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

MOLECULAR INFO

Symmetry


Symmetry group of the molecule	c1
Symmetry operators:	c1(z)


Charge	0
Multiplicity	2

Bond distances

Atom1	Atom2	Distance
V1	O4	2.072838
V1	O5	1.832816
V1	O3	1.797152
V1	O2	1.583348
O3	C27	1.396782
O4	C17	1.448603
O4	H6	0.962059
O5	C7	1.399460
C7	C8	1.518433
C7	H9	1.104886
C7	H10	1.099416
C8	C11	1.518692
C8	H13	1.096413
C8	H12	1.095663
C11	H15	1.093817
C11	H14	1.092503
C11	H16	1.091254
C17	C18	1.510583
C17	H19	1.094239
C17	H20	1.087601
C18	C21	1.519610
C18	H23	1.094928
C18	H22	1.093750
C21	H25	1.094809
C21	H26	1.093801
C21	H24	1.091046
C27	C28	1.518614
C27	H29	1.100208
C27	H30	1.097539
C28	C31	1.518898
C28	H33	1.095424
C28	H32	1.095138
C31	H35	1.094139
C31	H36	1.094125
C31	H34	1.091551

JOB |

Electrostatic moments

Charge


0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	1.623598	-0.459462	1.164136
y	-66.425097	65.040802	-1.384296
z	-34.051333	34.587840	0.536507
μ [Debye]			4.7953

Quadrupole moment

	NUC	ELEC	TOTAL
xx	2200.321900	-2272.128794	-71.806894
yy	1202.981289	-1267.118055	-64.136766
zz	495.874512	-572.687559	-76.813048
xy	-137.842565	137.099456	-0.743109
xz	-160.621638	157.318280	-3.303358
yz	-225.837488	228.837008	2.999520


1/3 trace	-70.918902
Anisotropy	13.552668

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	66
Occupied orbitals beta	65
Secondary orbitals alpha	514
Secondary orbitals beta	515
Number of basis functions	580

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy pbe0	-1600.542032926	Eh
D3 Dispersion correction	-0.025428843
Multiplicity (from alpha-beta)	2
<S^2>	0.761	(expected value: 0.750)

IR spectrum

Selected frequency :

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Symmetry

Bond distances

JOB |

Electrostatic moments

Charge

Dipole moment

Quadrupole moment

Orbitals specifications

Frontier orbitals

Spin alpha orbitals

Spin beta orbitals

Final results

IR spectrum