octhilinone_CONF521_gas

Title:	octhilinone_CONF521_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380320
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_CONF521_gas
S	-2.618427	0.855560	1.161114
O	-2.449945	0.393609	-2.570601
N	-1.912508	0.588408	-0.353429
C	2.149405	-1.080580	0.553924
C	1.136857	-1.733607	-0.381175
C	3.556364	-1.636603	0.371296
C	-0.306131	-1.288915	-0.165922
C	4.588946	-1.058321	1.335746
C	-0.525882	0.189834	-0.462515
C	4.788216	0.453896	1.250566
C	5.214655	0.942498	-0.127170
C	-2.785244	0.614192	-1.427042
C	-4.114851	0.944107	-0.912544
C	-4.151214	1.083581	0.418802
H	1.832766	-1.226115	1.593243
H	2.161935	0.001364	0.391880
H	1.186069	-2.818915	-0.255333
H	1.423799	-1.541980	-1.420513
H	3.877310	-1.475967	-0.662650
H	3.527890	-2.722650	0.502560
H	-0.610872	-1.507814	0.862666
H	-0.964917	-1.868630	-0.816323
H	5.549873	-1.550096	1.155703
H	4.305226	-1.320782	2.359702
H	-0.220362	0.417642	-1.484589
H	0.070828	0.823097	0.197496
H	3.874597	0.971736	1.555263
H	5.545364	0.743074	1.983841
H	5.436067	2.009844	-0.116823
H	6.112014	0.424041	-0.470047
H	4.438647	0.782135	-0.877036
H	-4.965252	1.046890	-1.567799
H	-5.006421	1.319905	1.033751

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	N3	1.692197
S1	C14	1.718271
O2	C12	1.211944
N3	C12	1.383827
N3	C9	1.446891
C4	H16	1.094083
C4	C6	1.523827
C4	H15	1.096186
C4	C5	1.525158
C5	H18	1.095116
C5	C7	1.525221
C5	H17	1.093687
C6	H19	1.094465
C6	H20	1.094321
C6	C8	1.526696
C7	H21	1.094887
C7	C9	1.524125
C7	H22	1.092287
C8	H23	1.094367
C8	H24	1.094472
C8	C10	1.527666
C9	H25	1.090814
C9	H26	1.092108
C10	H28	1.092973
C10	H27	1.093480
C10	C11	1.522740
C11	H29	1.090118
C11	H30	1.091611
C11	H31	1.090965
C12	C13	1.463355
C13	H32	1.078474
C13	C14	1.339126
C14	H33	1.079532

Total SCF energy

	Value	Units
Total Energy	-958.84420499	Eh
Nuclear Repulsion	985.65365522	Eh
Electronic Energy	-1944.49786021	Eh
One Electron Energy	-3265.47504732	Eh
Two Electron Energy	1320.97718711	Eh
Potential Energy	-1914.38204602	Eh
Kinetic Energy	955.53784103	Eh
Virial Ratio	2.00346021
Dispersion correction	-0.012566376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.05831	-35.05853	-0.00022
y	-7.34198	7.37482	0.03284
z	3.59642	-2.19063	1.40579
μ [Debye]			3.57422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84420499	Eh
Final Single Point Energy	-958.85677137
Nuclear Repulsion	985.65365522	Eh
Dispersion correction	-0.012566376	Eh

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