octhilinone_CONF29_gas

Title:	octhilinone_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380381
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_CONF29_gas
S	-3.103486	-0.258977	-1.100519
O	-0.964509	1.252781	1.608176
N	-2.056824	-0.222125	0.229904
C	1.542517	-1.135046	0.399161
C	0.531885	-1.522757	-0.673727
C	2.797426	-0.492322	-0.179057
C	-0.690811	-2.264046	-0.144780
C	3.790276	-0.073096	0.898440
C	-1.566822	-1.455759	0.806725
C	5.106741	0.481374	0.361616
C	4.959560	1.770880	-0.435432
C	-1.710044	1.042279	0.674981
C	-2.396880	2.017515	-0.171957
C	-3.149401	1.458245	-1.127792
H	1.823865	-2.026981	0.971133
H	1.089551	-0.441514	1.112572
H	1.022679	-2.161585	-1.414228
H	0.213404	-0.629131	-1.219642
H	2.506169	0.376107	-0.777640
H	3.283264	-1.189780	-0.871245
H	-0.374948	-3.165443	0.389104
H	-1.295707	-2.615972	-0.986561
H	4.005356	-0.936614	1.536131
H	3.319523	0.670894	1.549637
H	-1.016361	-1.166016	1.700924
H	-2.414901	-2.060270	1.140104
H	5.782099	0.658439	1.202901
H	5.593262	-0.278296	-0.258367
H	4.470160	2.545792	0.157425
H	5.931353	2.157417	-0.743786
H	4.367502	1.627666	-1.339739
H	-2.285015	3.078622	-0.014450
H	-3.748168	1.958582	-1.873612

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	1.718052
S1	N3	1.693188
O2	C12	1.212842
N3	C12	1.384582
N3	C9	1.447300
C4	C6	1.523885
C4	H15	1.096292
C4	H16	1.093215
C4	C5	1.524069
C5	H17	1.094222
C5	H18	1.094541
C5	C7	1.524559
C6	H19	1.094213
C6	C8	1.523976
C6	H20	1.096180
C7	H21	1.094220
C7	H22	1.094690
C7	C9	1.525151
C8	H23	1.094793
C8	C10	1.526007
C8	H24	1.095074
C9	H25	1.089289
C9	H26	1.093532
C10	H27	1.093262
C10	C11	1.523080
C10	H28	1.094614
C11	H29	1.091550
C11	H30	1.090355
C11	H31	1.090328
C12	C13	1.462919
C13	H32	1.078550
C13	C14	1.338914
C14	H33	1.079401

Total SCF energy

	Value	Units
Total Energy	-958.84608839	Eh
Nuclear Repulsion	1015.24875962	Eh
Electronic Energy	-1974.09484801	Eh
One Electron Energy	-3324.99108574	Eh
Two Electron Energy	1350.89623774	Eh
Potential Energy	-1914.37991330	Eh
Kinetic Energy	955.53382491	Eh
Virial Ratio	2.00346640
Dispersion correction	-0.013357867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.38660	-31.12101	-0.73440
y	-3.59533	3.11423	-0.48110
z	0.39898	-1.40608	-1.00710
μ [Debye]			3.39599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84608839	Eh
Final Single Point Energy	-958.85944625
Nuclear Repulsion	1015.24875962	Eh
Dispersion correction	-0.013357867	Eh

Report data

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