octhilinone_CONF104_gas

Title:	octhilinone_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380448
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_CONF104_gas
S	-1.458887	0.642966	1.117031
O	-1.950096	0.109099	-2.580167
N	-1.740785	-0.212038	-0.317909
C	1.977378	-2.125996	-0.187823
C	0.600147	-2.115804	-0.848490
C	2.247700	-0.943182	0.743678
C	-0.554534	-2.335225	0.130983
C	2.243878	0.413526	0.046977
C	-1.851135	-1.656340	-0.295005
C	2.447572	1.595188	0.990963
C	3.812644	1.631722	1.665133
C	-1.772352	0.558950	-1.469318
C	-1.552980	1.952484	-1.078656
C	-1.374740	2.116560	0.238060
H	2.743668	-2.141073	-0.968568
H	2.103795	-3.058027	0.372271
H	0.563321	-2.889226	-1.619338
H	0.465561	-1.175222	-1.386020
H	3.214426	-1.106142	1.227389
H	1.512224	-0.924989	1.555286
H	-0.284935	-1.983296	1.131515
H	-0.751514	-3.404241	0.245742
H	1.295160	0.557578	-0.476784
H	3.019044	0.427555	-0.727383
H	-2.673015	-1.944963	0.365527
H	-2.132201	-1.949329	-1.306729
H	2.304169	2.521399	0.427803
H	1.660565	1.580872	1.751894
H	3.973442	0.771213	2.315189
H	4.615583	1.638707	0.925553
H	3.926393	2.525132	2.279800
H	-1.536848	2.746853	-1.808049
H	-1.194282	3.038146	0.770316

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	1.693975
S1	C14	1.717891
O2	C12	1.211588
N3	C12	1.386060
N3	C9	1.448693
C4	C5	1.527531
C4	H16	1.094700
C4	H15	1.094071
C4	C6	1.529646
C5	C7	1.529968
C5	H18	1.091671
C5	H17	1.092586
C6	H19	1.093202
C6	H20	1.095428
C6	C8	1.525144
C7	H22	1.093054
C7	H21	1.094350
C7	C9	1.524311
C8	H23	1.093226
C8	H24	1.095770
C8	C10	1.526082
C9	H26	1.090150
C9	H25	1.093203
C10	C11	1.522912
C10	H27	1.093426
C10	H28	1.094806
C11	H31	1.090383
C11	H29	1.090369
C11	H30	1.091668
C12	C13	1.463789
C13	C14	1.338817
C13	H32	1.078562
C14	H33	1.079436

Total SCF energy

	Value	Units
Total Energy	-958.84204441	Eh
Nuclear Repulsion	1072.66620671	Eh
Electronic Energy	-2031.50825112	Eh
One Electron Energy	-3439.53988598	Eh
Two Electron Energy	1408.03163486	Eh
Potential Energy	-1914.37291739	Eh
Kinetic Energy	955.53087298	Eh
Virial Ratio	2.00346527
Dispersion correction	-0.016385044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.80111	-21.49364	0.30747
y	-4.79924	5.00456	0.20532
z	5.15436	-3.86724	1.28712
μ [Debye]			3.40391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84204441	Eh
Final Single Point Energy	-958.85842945
Nuclear Repulsion	1072.66620671	Eh
Dispersion correction	-0.016385044	Eh

Report data

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