octhilinone_CONF70_gas

Title:	octhilinone_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380297
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
octhilinone_CONF70_gas
S	-2.616040	0.366351	1.146224
O	-2.878351	-0.006562	-2.588710
N	-2.419998	-0.348443	-0.374374
C	2.061382	-0.796956	-0.250733
C	0.587606	-0.835931	0.133621
C	2.937020	-0.144904	0.811414
C	-0.281788	-1.501767	-0.923933
C	4.411886	-0.097627	0.434953
C	-1.750210	-1.624229	-0.541676
C	5.285294	0.547290	1.503778
C	6.757414	0.592803	1.121702
C	-2.940167	0.367715	-1.437013
C	-3.548516	1.585565	-0.900668
C	-3.440824	1.691866	0.430376
H	2.174632	-0.259366	-1.198055
H	2.416914	-1.815778	-0.439533
H	0.238945	0.185391	0.314159
H	0.477893	-1.366965	1.086523
H	2.821648	-0.685184	1.757478
H	2.578125	0.872314	1.002168
H	0.089830	-2.512988	-1.118816
H	-0.208854	-0.962606	-1.871454
H	4.529717	0.447819	-0.507684
H	4.770759	-1.114031	0.239033
H	-1.861000	-2.193511	0.384522
H	-2.292109	-2.168489	-1.316011
H	4.926512	1.562243	1.700179
H	5.168132	0.000929	2.444680
H	7.360231	1.058463	1.901724
H	7.154530	-0.409708	0.954026
H	6.910920	1.162409	0.203688
H	-4.030366	2.307359	-1.541095
H	-3.802580	2.491255	1.059139

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C14	1.717468
S1	N3	1.691621
O2	C12	1.212564
N3	C9	1.450598
N3	C12	1.382989
C4	C5	1.523569
C4	H16	1.095466
C4	H15	1.095102
C4	C6	1.523178
C5	H18	1.096383
C5	C7	1.522368
C5	H17	1.094192
C6	C8	1.522888
C6	H19	1.095559
C6	H20	1.095411
C7	C9	1.522294
C7	H22	1.092616
C7	H21	1.094827
C8	H24	1.095560
C8	H23	1.095427
C8	C10	1.523531
C9	H25	1.092794
C9	H26	1.090627
C10	H28	1.094319
C10	C11	1.521575
C10	H27	1.094270
C11	H29	1.090258
C11	H31	1.091222
C11	H30	1.091258
C12	C13	1.463186
C13	H32	1.078570
C13	C14	1.339618
C14	H33	1.079460

Total SCF energy

	Value	Units
Total Energy	-958.84693609	Eh
Nuclear Repulsion	977.89810514	Eh
Electronic Energy	-1936.74504123	Eh
One Electron Energy	-3250.04999993	Eh
Two Electron Energy	1313.30495870	Eh
Potential Energy	-1914.38377378	Eh
Kinetic Energy	955.53683769	Eh
Virial Ratio	2.00346412
Dispersion correction	-0.012049375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.25849	-37.06735	0.19114
y	-3.26426	3.48032	0.21606
z	4.68798	-3.31765	1.37034
μ [Debye]			3.55946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84693609	Eh
Final Single Point Energy	-958.85898546
Nuclear Repulsion	977.89810514	Eh
Dispersion correction	-0.012049375	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License