octhilinone_CONF179_gas

Title:	octhilinone_CONF179_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380416
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_CONF179_gas
S	-1.267863	1.406810	-0.682550
O	-3.889920	-1.244621	-0.180027
N	-1.970387	-0.132061	-0.732495
C	1.651963	-0.872377	-0.137991
C	0.459251	-1.398825	0.651269
C	2.702672	-0.211117	0.744669
C	-0.584653	-2.126671	-0.188810
C	3.883941	0.337287	-0.046965
C	-1.259666	-1.279929	-1.261481
C	4.936618	1.044861	0.801932
C	5.664734	0.128248	1.776242
C	-3.253408	-0.213484	-0.224318
C	-3.649826	1.126993	0.207883
C	-2.697884	2.050142	0.019046
H	1.323279	-0.147433	-0.890892
H	2.110411	-1.695455	-0.697358
H	-0.010741	-0.575868	1.198202
H	0.820740	-2.090225	1.418046
H	3.049306	-0.935330	1.488097
H	2.237241	0.603477	1.310517
H	-1.359958	-2.538493	0.460065
H	-0.120513	-2.981111	-0.691621
H	3.508476	1.036727	-0.800603
H	4.358022	-0.477917	-0.604472
H	-1.988912	-1.885868	-1.800330
H	-0.538369	-0.926701	-2.000701
H	5.668899	1.511651	0.138093
H	4.466149	1.865052	1.352777
H	4.990329	-0.299303	2.518512
H	6.144567	-0.700714	1.252685
H	6.441987	0.666630	2.318911
H	-4.622105	1.320435	0.632724
H	-2.744133	3.102487	0.254797

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	1.717869
S1	N3	1.692382
O2	C12	1.212581
N3	C12	1.382395
N3	C9	1.450018
C4	C6	1.523267
C4	H16	1.095684
C4	H15	1.095645
C4	C5	1.524021
C5	H18	1.093917
C5	H17	1.094206
C5	C7	1.524870
C6	H19	1.094223
C6	C8	1.524083
C6	H20	1.095616
C7	H21	1.091666
C7	C9	1.524217
C7	H22	1.094675
C8	C10	1.526242
C8	H23	1.094605
C8	H24	1.095502
C9	H26	1.091552
C9	H25	1.090560
C10	C11	1.523027
C10	H28	1.094296
C10	H27	1.093074
C11	H31	1.090168
C11	H29	1.090223
C11	H30	1.091572
C12	C13	1.463155
C13	C14	1.339424
C13	H32	1.078534
C14	H33	1.079420

Total SCF energy

	Value	Units
Total Energy	-958.84502305	Eh
Nuclear Repulsion	1009.75041408	Eh
Electronic Energy	-1968.59543713	Eh
One Electron Energy	-3313.66451229	Eh
Two Electron Energy	1345.06907516	Eh
Potential Energy	-1914.38307173	Eh
Kinetic Energy	955.53804868	Eh
Virial Ratio	2.00346085
Dispersion correction	-0.013278342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.79661	-30.76543	1.03118
y	-4.98615	5.98001	0.99386
z	6.44548	-6.51951	-0.07403
μ [Debye]			3.64513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84502305	Eh
Final Single Point Energy	-958.85830139
Nuclear Repulsion	1009.75041408	Eh
Dispersion correction	-0.013278342	Eh

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