Hydroprene_CONF3_gas

Title:	Hydroprene_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351049
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_CONF3_gas
O	3.743826	-1.416414	1.242476
O	3.380107	-1.720432	-0.943912
C	-4.186424	-0.298298	0.088315
C	-3.547222	1.053594	0.430018
C	-2.429805	1.515635	-0.499375
C	-1.846249	2.861528	-0.087111
C	-0.658019	3.325170	-0.932873
C	-3.346860	-1.501032	0.556319
C	-5.580202	-0.393318	0.703448
C	-0.309286	4.774811	-0.612053
C	0.566576	2.434744	-0.739941
C	-2.028344	-1.645426	-0.122777
C	-0.844543	-1.652509	0.495162
C	0.454434	-1.722703	-0.168846
C	0.463922	-1.878827	-1.657725
C	1.547955	-1.606838	0.609834
C	2.953090	-1.594591	0.176704
C	5.150559	-1.340062	1.022359
C	5.585670	0.033921	0.555847
H	-4.294588	-0.363487	-1.001902
H	-3.176031	1.020027	1.461428
H	-4.330713	1.819219	0.427077
H	-2.816375	1.586134	-1.522241
H	-1.638020	0.768332	-0.523906
H	-2.635722	3.620168	-0.130636
H	-1.533571	2.816768	0.963473
H	-0.954750	3.275752	-1.987808
H	-3.929954	-2.410388	0.368804
H	-3.208455	-1.443783	1.640765
H	-5.534276	-0.311135	1.791840
H	-6.226639	0.407235	0.342232
H	-6.063649	-1.342020	0.465090
H	-1.158136	5.438715	-0.783216
H	0.518936	5.132826	-1.225660
H	-0.012695	4.882987	0.433980
H	1.403058	2.777732	-1.350509
H	0.894585	2.446591	0.302329
H	0.379137	1.394334	-1.007666
H	-2.067937	-1.732421	-1.205091
H	-0.824392	-1.552856	1.576846
H	-0.103112	-2.765548	-1.946402
H	1.464143	-1.962186	-2.063450
H	-0.025567	-1.022825	-2.128291
H	1.401663	-1.489667	1.677302
H	5.468428	-2.106803	0.313487
H	5.594454	-1.572162	1.990349
H	5.191260	0.267169	-0.431501
H	5.263984	0.808165	1.252454
H	6.674235	0.070771	0.496606

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	1.425896
O1	C17	1.338985
O2	C17	1.205803
C3	H20	1.097507
C3	C8	1.539631
C3	C9	1.526445
C3	C4	1.533934
C4	H21	1.096684
C4	H22	1.095467
C4	C5	1.525082
C5	H24	1.089030
C5	H23	1.095747
C5	C6	1.523787
C6	C7	1.530414
C6	H25	1.095763
C6	H26	1.097040
C7	C10	1.525123
C7	C11	1.526340
C7	H27	1.096986
C8	H29	1.094740
C8	H28	1.096398
C8	C12	1.490136
C9	H31	1.090524
C9	H30	1.092456
C9	H32	1.091133
C10	H34	1.091165
C10	H35	1.092636
C10	H33	1.091152
C11	H36	1.090934
C11	H38	1.090533
C11	H37	1.092729
C12	C13	1.335396
C12	H39	1.086526
C13	H40	1.086452
C13	C14	1.460539
C14	C15	1.497072
C14	C16	1.347425
C15	H43	1.092598
C15	H42	1.082591
C15	H41	1.091392
C16	H44	1.083798
C16	C17	1.470427
C18	H45	1.091527
C18	H46	1.089916
C18	C19	1.514855
C19	H47	1.088494
C19	H48	1.090044
C19	H49	1.090798

Total SCF energy

	Value	Units
Total Energy	-816.41129925	Eh
Nuclear Repulsion	1462.59857878	Eh
Electronic Energy	-2279.00987802	Eh
One Electron Energy	-4010.30752844	Eh
Two Electron Energy	1731.29765041	Eh
Potential Energy	-1628.89063184	Eh
Kinetic Energy	812.47933259	Eh
Virial Ratio	2.00483947
Dispersion correction	-0.021469852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.25545	14.67112	-0.58432
y	17.60489	-17.42667	0.17822
z	-1.76902	2.12260	0.35358
μ [Debye]			1.79412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41129925	Eh
Final Single Point Energy	-816.4327691
Nuclear Repulsion	1462.59857878	Eh
Dispersion correction	-0.021469852	Eh

Report data

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