cycloate_CONF11_gas

Title:	cycloate_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368427
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
cycloate_CONF11_gas
S	-1.622430	-1.115907	0.345364
O	-2.258762	1.176676	-0.768337
N	-0.048590	0.937222	-0.345513
C	1.064669	0.111470	0.103373
C	1.746312	-0.610636	-1.059057
C	2.076629	0.892234	0.942831
C	2.872364	-1.513595	-0.566536
C	3.191941	-0.027272	1.433533
C	3.880449	-0.738986	0.274469
C	0.222422	2.205424	-1.012629
C	-1.338134	0.520104	-0.339767
C	-0.038910	3.422181	-0.139452
C	-3.424063	-1.204473	0.152703
C	-3.897669	-2.559039	0.651950
H	0.655132	-0.651413	0.772484
H	2.150478	0.126317	-1.762060
H	1.001399	-1.193009	-1.605984
H	1.566592	1.358779	1.788825
H	2.521334	1.701242	0.354180
H	3.367580	-1.987736	-1.416630
H	2.447496	-2.325998	0.032875
H	2.775214	-0.772087	2.120186
H	3.916342	0.550215	2.011887
H	4.656196	-1.409948	0.650018
H	4.389255	-0.000786	-0.355140
H	1.262699	2.195209	-1.339586
H	-0.382208	2.266889	-1.917656
H	0.181886	4.335910	-0.692660
H	-1.082270	3.462246	0.166895
H	0.581863	3.415909	0.756321
H	-3.883576	-0.395151	0.717347
H	-3.675608	-1.063540	-0.896958
H	-4.979098	-2.634665	0.537404
H	-3.447068	-3.376541	0.089419
H	-3.664890	-2.705969	1.706404

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	C11	1.796319
S1	C13	1.814068
O2	C11	1.209262
N3	C11	1.355339
N3	C10	1.458365
N3	C4	1.456953
C4	H15	1.094267
C4	C6	1.529165
C4	C5	1.528829
C5	C7	1.525092
C5	H17	1.092329
C5	H16	1.095748
C6	C8	1.526499
C6	H19	1.094882
C6	H18	1.092478
C7	H21	1.095356
C7	H20	1.092112
C7	C9	1.524318
C8	H23	1.092127
C8	C9	1.524470
C8	H22	1.095401
C9	H24	1.092250
C9	H25	1.095550
C10	H27	1.090151
C10	C12	1.520273
C10	H26	1.090496
C12	H30	1.089866
C12	H29	1.088142
C12	H28	1.090729
C13	H32	1.088543
C13	H31	1.088567
C13	C14	1.519342
C14	H33	1.090105
C14	H35	1.089793
C14	H34	1.089859

Total SCF energy

	Value	Units
Total Energy	-960.09320561	Eh
Nuclear Repulsion	1090.99300109	Eh
Electronic Energy	-2051.08620670	Eh
One Electron Energy	-3478.26442725	Eh
Two Electron Energy	1427.17822055	Eh
Potential Energy	-1916.81010154	Eh
Kinetic Energy	956.71689593	Eh
Virial Ratio	2.00352906
Dispersion correction	-0.015212793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.91909	-9.00008	0.91901
y	0.61601	-0.88773	-0.27171
z	1.49912	-1.31687	0.18225
μ [Debye]			2.47955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-960.09320561	Eh
Final Single Point Energy	-960.1084184
Nuclear Repulsion	1090.99300109	Eh
Dispersion correction	-0.015212793	Eh

Report data

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