octhilinone_CONF145_gas

Title:	octhilinone_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380426
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_CONF145_gas
S	-2.113944	0.822407	1.071853
O	-2.804938	-0.404131	-2.423351
N	-2.195249	-0.275286	-0.215544
C	2.138366	-1.146667	-0.833816
C	0.626814	-0.985720	-0.966739
C	2.740613	-0.466419	0.391178
C	-0.162832	-1.654835	0.151222
C	4.261971	-0.560959	0.422821
C	-1.670759	-1.615654	-0.067852
C	4.905358	0.031949	1.673392
C	4.711959	1.535930	1.817270
C	-2.700261	0.236117	-1.399750
C	-3.061464	1.634485	-1.162294
C	-2.797970	2.050205	0.082650
H	2.612068	-0.737873	-1.731426
H	2.393559	-2.212066	-0.820553
H	0.303485	-1.399735	-1.925978
H	0.381837	0.080160	-1.003171
H	2.340400	-0.912927	1.307386
H	2.426908	0.582189	0.403562
H	0.080008	-1.201784	1.117209
H	0.129258	-2.706443	0.232728
H	4.673957	-0.067900	-0.464480
H	4.550780	-1.613536	0.341321
H	-2.190074	-2.119699	0.751566
H	-1.937510	-2.137397	-0.987059
H	4.509570	-0.474812	2.559003
H	5.975869	-0.188471	1.656393
H	3.662052	1.805736	1.933705
H	5.242146	1.920194	2.688979
H	5.091878	2.066365	0.942127
H	-3.491309	2.245791	-1.940022
H	-2.969676	3.030460	0.500664

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	1.693792
S1	C14	1.718692
O2	C12	1.211872
N3	C12	1.385249
N3	C9	1.446889
C4	C5	1.525897
C4	C6	1.525139
C4	H15	1.094171
C4	H16	1.095616
C5	C7	1.523513
C5	H17	1.093659
C5	H18	1.094277
C6	C8	1.524621
C6	H19	1.094978
C6	H20	1.094597
C7	H21	1.094238
C7	H22	1.094458
C7	C9	1.524261
C8	H24	1.094519
C8	C10	1.526242
C8	H23	1.095510
C9	H26	1.090098
C9	H25	1.093250
C10	H28	1.093100
C10	C11	1.523175
C10	H27	1.094423
C11	H30	1.090245
C11	H29	1.090256
C11	H31	1.091593
C12	C13	1.463655
C13	H32	1.078574
C13	C14	1.338707
C14	H33	1.079407

Total SCF energy

	Value	Units
Total Energy	-958.84502830	Eh
Nuclear Repulsion	1004.41510711	Eh
Electronic Energy	-1963.26013541	Eh
One Electron Energy	-3303.08596433	Eh
Two Electron Energy	1339.82582892	Eh
Potential Energy	-1914.37856892	Eh
Kinetic Energy	955.53354062	Eh
Virial Ratio	2.00346559
Dispersion correction	-0.012984905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.81620	-31.41412	0.40208
y	-3.87842	4.37727	0.49885
z	5.19364	-3.97810	1.21554
μ [Debye]			3.49259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8450283	Eh
Final Single Point Energy	-958.85801321
Nuclear Repulsion	1004.41510711	Eh
Dispersion correction	-0.012984905	Eh

Report data

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