octhilinone_CONF40_gas

Title:	octhilinone_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380350
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_CONF40_gas
S	-1.782638	0.552926	1.188739
O	-1.317196	0.057584	-2.516162
N	-1.614209	-0.294972	-0.268289
C	1.404786	-1.508878	-0.751811
C	0.645071	-2.736983	-0.258811
C	1.812622	-0.528677	0.340267
C	-0.664904	-2.490108	0.489003
C	2.510699	0.707029	-0.217480
C	-1.747922	-1.738587	-0.285949
C	2.796398	1.783000	0.825166
C	3.776869	1.353574	1.908745
C	-1.423118	0.494286	-1.389568
C	-1.370472	1.889277	-0.952338
C	-1.546950	2.042326	0.365893
H	0.823186	-0.993576	-1.519126
H	2.306620	-1.857559	-1.265419
H	1.297284	-3.321466	0.397743
H	0.434716	-3.381447	-1.117777
H	2.460777	-1.040366	1.059367
H	0.935290	-0.201754	0.906906
H	-0.474671	-1.988237	1.442805
H	-1.082743	-3.463563	0.759208
H	1.881381	1.135994	-1.003635
H	3.446106	0.413916	-0.706945
H	-2.733738	-2.000206	0.107933
H	-1.742463	-2.025424	-1.338150
H	3.188424	2.670486	0.320959
H	1.852285	2.091826	1.286344
H	3.996791	2.173801	2.592819
H	3.389612	0.528687	2.507749
H	4.723782	1.026664	1.474310
H	-1.209807	2.693852	-1.652592
H	-1.554863	2.963173	0.929189

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	1.694175
S1	C14	1.717829
O2	C12	1.212906
N3	C12	1.384453
N3	C9	1.449902
C4	H15	1.092047
C4	H16	1.094841
C4	C6	1.523075
C4	C5	1.525928
C5	H18	1.094260
C5	C7	1.528466
C5	H17	1.094562
C6	C8	1.524914
C6	H19	1.095005
C6	H20	1.094381
C7	H21	1.094441
C7	H22	1.093259
C7	C9	1.529138
C8	C10	1.525270
C8	H23	1.094574
C8	H24	1.095663
C9	H25	1.093353
C9	H26	1.090611
C10	H28	1.095175
C10	H27	1.093408
C10	C11	1.523113
C11	H29	1.090456
C11	H31	1.091901
C11	H30	1.090510
C12	C13	1.462854
C13	C14	1.338769
C13	H32	1.078661
C14	H33	1.079502

Total SCF energy

	Value	Units
Total Energy	-958.84231210	Eh
Nuclear Repulsion	1075.09465716	Eh
Electronic Energy	-2033.93696925	Eh
One Electron Energy	-3444.50750823	Eh
Two Electron Energy	1410.57053898	Eh
Potential Energy	-1914.36991398	Eh
Kinetic Energy	955.52760188	Eh
Virial Ratio	2.00346898
Dispersion correction	-0.016348753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.96711	-21.09599	-0.12888
y	-4.40029	4.61155	0.21125
z	4.77167	-3.48174	1.28994
μ [Debye]			3.33854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8423121	Eh
Final Single Point Energy	-958.85866085
Nuclear Repulsion	1075.09465716	Eh
Dispersion correction	-0.016348753	Eh

Report data

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