octhilinone_CONF189_gas

Title:	octhilinone_CONF189_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380410
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_CONF189_gas
S	-2.561576	0.247931	1.182573
O	-2.545776	0.197092	-2.584674
N	-2.281784	-0.356107	-0.374032
C	2.183306	-0.595060	-0.466819
C	0.694471	-0.525610	-0.797982
C	2.517195	-0.260762	0.983961
C	-0.142336	-1.588623	-0.096962
C	3.999216	-0.384298	1.328520
C	-1.594501	-1.615744	-0.558145
C	4.908222	0.597327	0.597717
C	6.362687	0.475389	1.030202
C	-2.689835	0.466095	-1.411829
C	-3.297035	1.659315	-0.821316
C	-3.284300	1.658310	0.517376
H	2.713356	0.092425	-1.130711
H	2.564325	-1.594764	-0.705436
H	0.560855	-0.627077	-1.878630
H	0.315945	0.469002	-0.543468
H	1.955619	-0.919185	1.652558
H	2.173167	0.755478	1.207201
H	-0.103016	-1.456115	0.988489
H	0.280625	-2.579168	-0.291483
H	4.333522	-1.407554	1.124104
H	4.123487	-0.241068	2.406572
H	-2.145023	-2.407551	-0.043189
H	-1.651335	-1.827070	-1.625966
H	4.841512	0.440569	-0.481838
H	4.555307	1.617952	0.776421
H	6.750356	-0.525392	0.832114
H	7.000358	1.184556	0.502135
H	6.475947	0.663193	2.099309
H	-3.702557	2.448177	-1.435110
H	-3.666474	2.418546	1.181768

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	1.718716
S1	N3	1.692975
O2	C12	1.211891
N3	C9	1.446700
N3	C12	1.385476
C4	C5	1.526801
C4	H15	1.092859
C4	H16	1.096139
C4	C6	1.525778
C5	H17	1.093594
C5	C7	1.523703
C5	H18	1.094218
C6	C8	1.526554
C6	H19	1.093577
C6	H20	1.095872
C7	H22	1.094492
C7	H21	1.094216
C7	C9	1.523879
C8	H23	1.095719
C8	H24	1.094602
C8	C10	1.524452
C9	H26	1.090014
C9	H25	1.093258
C10	H28	1.094605
C10	H27	1.092915
C10	C11	1.522295
C11	H31	1.091370
C11	H30	1.090136
C11	H29	1.091370
C12	C13	1.463274
C13	H32	1.078654
C13	C14	1.338753
C14	H33	1.079552

Total SCF energy

	Value	Units
Total Energy	-958.84472789	Eh
Nuclear Repulsion	996.97153123	Eh
Electronic Energy	-1955.81625912	Eh
One Electron Energy	-3288.21806681	Eh
Two Electron Energy	1332.40180769	Eh
Potential Energy	-1914.37917221	Eh
Kinetic Energy	955.53444433	Eh
Virial Ratio	2.00346433
Dispersion correction	-0.012886454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.18513	-35.08274	0.10239
y	-3.38756	3.51139	0.12383
z	4.30268	-2.95418	1.34850
μ [Debye]			3.45185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84472789	Eh
Final Single Point Energy	-958.85761434
Nuclear Repulsion	996.97153123	Eh
Dispersion correction	-0.012886454	Eh

Report data

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