Hydroprene_CONF447_gas

Title:	Hydroprene_CONF447_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351000
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H30O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Hydroprene_CONF447_gas
O	4.122686	-1.074660	-0.206550
O	3.383903	-2.368817	1.461990
C	-3.750902	-0.133462	-0.344424
C	-2.921413	1.113268	-0.031513
C	-2.405506	1.865987	-1.252628
C	-1.406577	2.970905	-0.915770
C	-1.891421	4.044393	0.060631
C	-2.934859	-1.228533	-1.060858
C	-4.403387	-0.668988	0.926179
C	-0.769808	5.038584	0.341677
C	-3.133040	4.767811	-0.449103
C	-1.780892	-1.731554	-0.258373
C	-0.504368	-1.442046	-0.523569
C	0.650352	-1.870275	0.261956
C	0.397545	-2.754619	1.442980
C	1.857407	-1.425017	-0.138186
C	3.161080	-1.701074	0.483305
C	5.471150	-1.240374	0.225886
C	6.080396	-2.530760	-0.282899
H	-4.551890	0.155577	-1.035301
H	-2.078052	0.833491	0.609671
H	-3.539422	1.788014	0.569429
H	-3.252605	2.274195	-1.812954
H	-1.909173	1.174168	-1.938519
H	-0.504716	2.506433	-0.502185
H	-1.092504	3.459953	-1.844861
H	-2.145993	3.559510	1.009693
H	-2.578402	-0.855432	-2.023201
H	-3.607944	-2.061271	-1.288413
H	-5.080663	0.069038	1.357511
H	-4.982646	-1.573918	0.733770
H	-3.660046	-0.905669	1.690020
H	0.118319	4.538906	0.731898
H	-1.074700	5.788657	1.073032
H	-0.476717	5.566977	-0.568604
H	-2.939390	5.244962	-1.412917
H	-3.980012	4.093075	-0.580843
H	-3.446957	5.548231	0.245790
H	-2.020548	-2.346865	0.603054
H	-0.286359	-0.820879	-1.388384
H	-0.136263	-3.653912	1.130397
H	-0.240477	-2.241580	2.165311
H	1.309281	-3.051922	1.945317
H	1.899325	-0.788594	-1.014445
H	5.533288	-1.186682	1.314225
H	6.001416	-0.381024	-0.184499
H	6.016207	-2.597001	-1.368891
H	7.135331	-2.569082	-0.008737
H	5.593296	-3.402861	0.149459

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C18	1.425769
O1	C17	1.339022
O2	C17	1.205552
C3	C4	1.529804
C3	C8	1.542201
C3	H20	1.096557
C3	C9	1.525437
C4	H22	1.094691
C4	C5	1.524424
C4	H21	1.095742
C5	C6	1.527146
C5	H24	1.093346
C5	H23	1.094612
C6	H26	1.095911
C6	C7	1.529970
C6	H25	1.095509
C7	C11	1.524723
C7	H27	1.095736
C7	C10	1.524932
C8	H28	1.091957
C8	C12	1.492867
C8	H29	1.094659
C9	H32	1.091800
C9	H30	1.090611
C9	H31	1.091540
C10	H33	1.091201
C10	H34	1.091077
C10	H35	1.092572
C11	H37	1.090865
C11	H38	1.091089
C11	H36	1.092754
C12	H39	1.085403
C12	C13	1.335536
C13	C14	1.460756
C13	H40	1.086868
C14	C16	1.347349
C14	C15	1.496928
C15	H43	1.082587
C15	H42	1.091807
C15	H41	1.091507
C16	H44	1.083799
C16	C17	1.470382
C18	H46	1.089991
C18	H45	1.091433
C18	C19	1.514972
C19	H47	1.089902
C19	H48	1.090652
C19	H49	1.088467

Total SCF energy

	Value	Units
Total Energy	-816.41167848	Eh
Nuclear Repulsion	1429.49158327	Eh
Electronic Energy	-2245.90326175	Eh
One Electron Energy	-3944.00662278	Eh
Two Electron Energy	1698.10336102	Eh
Potential Energy	-1628.89484622	Eh
Kinetic Energy	812.48316774	Eh
Virial Ratio	2.00483519
Dispersion correction	-0.020495650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.68116	18.19704	-0.48411
y	16.97552	-16.69741	0.27811
z	-1.54884	1.11304	-0.43580
μ [Debye]			1.80025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41167848	Eh
Final Single Point Energy	-816.43217413
Nuclear Repulsion	1429.49158327	Eh
Dispersion correction	-0.020495650	Eh

Report data

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