Hydroprene_CONF1_gas

Title:	Hydroprene_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351137
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_CONF1_gas
O	3.321417	-0.665694	1.250092
O	3.163803	-1.410311	-0.854069
C	-4.185964	-0.147400	0.097159
C	-3.236043	0.937744	0.625143
C	-2.230444	1.469869	-0.399228
C	-0.991334	2.058266	0.262798
C	-0.002734	2.750410	-0.676581
C	-3.599784	-1.560111	0.304177
C	-5.550235	-0.071302	0.774475
C	1.173260	3.304228	0.122304
C	0.502417	1.828796	-1.782071
C	-2.256414	-1.750098	-0.313261
C	-1.110555	-1.734500	0.372727
C	0.226302	-1.737646	-0.214356
C	0.344459	-2.053220	-1.672661
C	1.245428	-1.386262	0.594448
C	2.650031	-1.181756	0.212485
C	4.693483	-0.329993	1.055588
C	4.864979	1.004913	0.359506
H	-4.332491	0.010505	-0.978203
H	-2.698290	0.541790	1.494344
H	-3.819042	1.780067	1.009328
H	-2.718686	2.224680	-1.025561
H	-1.931778	0.668737	-1.077431
H	-1.302480	2.775400	1.031048
H	-0.469590	1.254080	0.795571
H	-0.521211	3.593996	-1.148874
H	-4.300724	-2.293345	-0.107064
H	-3.541261	-1.751794	1.380316
H	-5.456651	-0.189039	1.856402
H	-6.029982	0.890500	0.589697
H	-6.223932	-0.851425	0.416231
H	1.875721	3.839926	-0.518157
H	1.723280	2.495106	0.609844
H	0.842506	3.994291	0.900515
H	1.215242	2.345715	-2.426481
H	1.012527	0.957764	-1.364536
H	-0.304202	1.467500	-2.420993
H	-2.233210	-1.835100	-1.395834
H	-1.157912	-1.625556	1.452846
H	-0.108221	-1.255770	-2.266833
H	-0.197795	-2.971101	-1.903192
H	1.372526	-2.164046	-1.993592
H	1.020015	-1.167823	1.631849
H	5.206178	-1.120805	0.505090
H	5.113580	-0.292174	2.060522
H	4.348405	1.800889	0.896156
H	5.924071	1.262259	0.321078
H	4.492413	0.976773	-0.662835

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	1.425865
O1	C17	1.339294
O2	C17	1.205710
C3	C8	1.543443
C3	H20	1.096726
C3	C9	1.525052
C3	C4	1.535791
C4	H21	1.096115
C4	H22	1.094072
C4	C5	1.530922
C5	C6	1.523116
C5	H24	1.091317
C5	H23	1.095634
C6	H25	1.096039
C6	H26	1.096713
C6	C7	1.529322
C7	C10	1.525744
C7	C11	1.525339
C7	H27	1.097049
C8	C12	1.490627
C8	H28	1.094563
C8	H29	1.094643
C9	H30	1.092331
C9	H32	1.091237
C9	H31	1.090579
C10	H35	1.091420
C10	H34	1.093113
C10	H33	1.091153
C11	H37	1.092357
C11	H36	1.091141
C11	H38	1.090592
C12	C13	1.335596
C12	H39	1.086153
C13	H40	1.086632
C13	C14	1.460090
C14	C15	1.496730
C14	C16	1.347684
C15	H42	1.090729
C15	H43	1.082682
C15	H41	1.092651
C16	H44	1.083848
C16	C17	1.469907
C18	H45	1.091461
C18	H46	1.089864
C18	C19	1.515228
C19	H47	1.090147
C19	H48	1.090587
C19	H49	1.088475

Total SCF energy

	Value	Units
Total Energy	-816.40885754	Eh
Nuclear Repulsion	1526.98954618	Eh
Electronic Energy	-2343.39840372	Eh
One Electron Energy	-4139.09175562	Eh
Two Electron Energy	1795.69335190	Eh
Potential Energy	-1628.88709161	Eh
Kinetic Energy	812.47823407	Eh
Virial Ratio	2.00483782
Dispersion correction	-0.025165559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.37467	11.73926	-0.63541
y	14.47573	-14.16333	0.31240
z	-2.25675	2.55506	0.29830
μ [Debye]			1.95293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.40885754	Eh
Final Single Point Energy	-816.4340231
Nuclear Repulsion	1526.98954618	Eh
Dispersion correction	-0.025165559	Eh

Report data

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