octhilinone_CONF469_gas

Title:	octhilinone_CONF469_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380333
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_CONF469_gas
S	-2.609406	-0.403811	-1.427047
O	-1.261964	1.222381	1.693426
N	-2.062983	-0.297976	0.172445
C	1.113736	-0.800959	-0.604160
C	0.702996	-1.542097	0.668164
C	2.247633	0.196744	-0.389468
C	-0.618859	-2.307746	0.554945
C	3.548415	-0.427230	0.104731
C	-1.851239	-1.500578	0.950357
C	4.721846	0.548281	0.152081
C	4.526070	1.702964	1.126018
C	-1.702687	0.971586	0.591867
C	-1.948699	1.894203	-0.517169
C	-2.414196	1.292260	-1.619097
H	0.261191	-0.261957	-1.022484
H	1.403213	-1.532705	-1.366635
H	0.641930	-0.835509	1.501325
H	1.493912	-2.247715	0.933127
H	1.905044	0.960863	0.314641
H	2.441732	0.717879	-1.332791
H	-0.601338	-3.177755	1.216827
H	-0.738444	-2.708641	-0.456967
H	3.810792	-1.266512	-0.548146
H	3.403264	-0.854361	1.102002
H	-1.765746	-1.172499	1.986567
H	-2.748290	-2.121920	0.887105
H	5.626444	-0.000790	0.426682
H	4.903837	0.943958	-0.851987
H	5.414993	2.332230	1.175516
H	3.691965	2.343447	0.839124
H	4.325150	1.338037	2.134842
H	-1.754621	2.951162	-0.425221
H	-2.670842	1.751154	-2.561701

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	1.693562
S1	C14	1.718036
O2	C12	1.212669
N3	C12	1.384744
N3	C9	1.447838
C4	C5	1.528660
C4	C6	1.525525
C4	H16	1.095727
C4	H15	1.091948
C5	H18	1.092543
C5	C7	1.531776
C5	H17	1.094145
C6	C8	1.524995
C6	H20	1.095041
C6	H19	1.094082
C7	C9	1.525330
C7	H22	1.094981
C7	H21	1.093303
C8	C10	1.526697
C8	H24	1.094559
C8	H23	1.095210
C9	H25	1.090264
C9	H26	1.093054
C10	H28	1.094456
C10	C11	1.523212
C10	H27	1.093244
C11	H30	1.090072
C11	H29	1.090234
C11	H31	1.091452
C12	C13	1.463456
C13	H32	1.078556
C13	C14	1.339130
C14	H33	1.079330

Total SCF energy

	Value	Units
Total Energy	-958.84203402	Eh
Nuclear Repulsion	1040.79958271	Eh
Electronic Energy	-1999.64161673	Eh
One Electron Energy	-3376.06436485	Eh
Two Electron Energy	1376.42274813	Eh
Potential Energy	-1914.37177044	Eh
Kinetic Energy	955.52973642	Eh
Virial Ratio	2.00346645
Dispersion correction	-0.014712065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.58435	-27.96799	-0.38364
y	-2.62965	2.09088	-0.53876
z	3.77721	-4.94016	-1.16295
μ [Debye]			3.40059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84203402	Eh
Final Single Point Energy	-958.85674608
Nuclear Repulsion	1040.79958271	Eh
Dispersion correction	-0.014712065	Eh

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