EtOAc+H_mixed_b

Title:	EtOAc+H_mixed_b
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/320049
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C8H19O5
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

32
EtOAc+H_mixed_b
C	-1.602105	0.726974	0.686761
H	-2.071720	0.287806	1.569500
H	-2.325901	0.682632	-0.129719
H	-1.316791	1.757279	0.878351
C	-0.408819	-0.081386	0.311728
O	-0.466548	-1.316238	0.063617
H	-1.461036	-1.752011	0.136592
O	0.712006	0.533392	0.244902
C	1.927608	-0.216119	-0.133961
H	1.737387	-0.658971	-1.110903
H	2.055306	-1.008819	0.602323
C	3.067945	0.768723	-0.144934
H	3.213241	1.212512	0.840082
H	2.894427	1.561712	-0.872517
H	3.981903	0.241470	-0.422755
O	-2.704084	-2.271476	0.192330
H	-3.211186	-2.038101	1.021928
H	-2.764681	-3.218287	0.042310
H	-5.642181	-0.838376	6.488758
H	-3.686973	-1.038506	4.919555
H	-4.584893	0.573780	6.624466
C	-5.263990	0.037022	5.960033
C	-4.521559	-0.368611	4.709424
O	-5.462678	-1.076434	3.855678
O	-3.853124	-1.426864	2.356238
C	-5.016200	-1.566412	2.724527
H	-6.102086	0.692303	5.720921
H	-6.069204	-3.356899	2.326952
H	-4.146923	0.492243	4.153584
C	-6.057595	-2.327921	1.959538
H	-7.044724	-1.901432	2.124981
H	-5.816212	-2.333596	0.898308

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	C5	1.489304
C1	H2	1.092078
C1	H3	1.092010
C1	H4	1.086112
C5	O8	1.280104
C5	O6	1.260853
O6	H7	1.088223
O8	C9	1.477495
C9	C12	1.506786
C9	H11	1.089401
C9	H10	1.089366
C12	H15	1.091100
C12	H14	1.090100
C12	H13	1.090099
O16	H17	0.999925
O16	H18	0.960536
H19	C22	1.090367
H20	C23	1.090618
H21	C22	1.091216
C22	C23	1.509889
C22	H27	1.090400
C23	O24	1.454510
C23	H29	1.091045
O24	C26	1.311077
O25	C26	1.227948
C26	C30	1.499869
H28	C30	1.092668
C30	H32	1.088351
C30	H31	1.087974

Total SCF energy

	Value	Units
Total Energy	-692.71277043	Eh
Nuclear Repulsion	811.77799770	Eh
Electronic Energy	-1504.49076813	Eh
One Electron Energy	-2540.17180455	Eh
Two Electron Energy	1035.68103642	Eh
Potential Energy	-1382.51281192	Eh
Kinetic Energy	689.80004149	Eh
Virial Ratio	2.00422257
Dispersion correction	-0.039405014	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.95146	-0.13800	0.81346
y	2.40213	-2.67707	-0.27494
z	2.84267	-3.68238	-0.83972
μ [Debye]			3.05273

Quadrupole moment

	NUC	ELEC	TOTAL
xx	3342.53226	-3364.44273	.45302
yy	-0.62702	.63373	491.76304
zz	-538.81295	-0.14918	-0.75415
xy	-0.63953	1560.20984	-1602.56776
xz	-0.87	-0.19	0.43
yz	690.22787	-681.87660	8


1/3 trace	163.820637
Anisotropy	2819.01453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-692.71277043	Eh
Final Single Point Energy	-692.76483562
Nuclear Repulsion	811.7779977	Eh
Zero point vibrational energy	0.27580036	Eh
Dispersion correction	-0.039405014	Eh


Total enthalpy	-692.45789386	Eh
Final Gibbs free energy	-692.51708276	Eh

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