cycloate_CONF8_gas

Title:	cycloate_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368422
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_CONF8_gas
S	-1.431737	-1.369416	0.346365
O	-2.380104	1.044017	-0.100133
N	-0.144133	0.843360	-0.433686
C	1.062826	0.035272	-0.266395
C	2.184898	0.425989	-1.225901
C	1.581522	0.016594	1.174354
C	3.354118	-0.547370	-1.094911
C	2.753835	-0.948852	1.313605
C	3.873400	-0.607625	0.336997
C	-0.061911	2.256557	-0.780630
C	-1.373407	0.373554	-0.099597
C	0.220755	3.179600	0.395114
C	-3.217987	-1.564049	0.578037
C	-3.986301	-1.709396	-0.721490
H	0.793390	-0.992570	-0.536316
H	2.545637	1.435361	-1.002285
H	1.814720	0.436302	-2.254053
H	0.777045	-0.265501	1.856041
H	1.900684	1.023531	1.460107
H	4.153529	-0.251703	-1.777573
H	3.034260	-1.546027	-1.410205
H	2.403752	-1.969921	1.127590
H	3.126410	-0.935819	2.339974
H	4.683231	-1.336384	0.414731
H	4.304079	0.362884	0.605935
H	0.700191	2.380913	-1.548616
H	-1.006200	2.537696	-1.241315
H	0.184001	4.219214	0.067071
H	-0.523670	3.051194	1.179784
H	1.206653	3.008201	0.826949
H	-3.312050	-2.462101	1.190643
H	-3.583210	-0.724515	1.167152
H	-5.045204	-1.872427	-0.513689
H	-3.900567	-0.811144	-1.328532
H	-3.623784	-2.556073	-1.303330

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	1.800064
S1	C13	1.811696
O2	C11	1.209529
N3	C11	1.357736
N3	C10	1.457483
N3	C4	1.462102
C4	C5	1.527206
C4	C6	1.531389
C4	H15	1.096318
C5	H16	1.094974
C5	H17	1.092810
C5	C7	1.526978
C6	H18	1.091539
C6	H19	1.094277
C6	C8	1.525056
C7	H20	1.092018
C7	C9	1.524351
C7	H21	1.095005
C8	H23	1.091978
C8	H22	1.095327
C8	C9	1.524344
C9	H24	1.092226
C9	H25	1.095308
C10	H26	1.089067
C10	H27	1.087636
C10	C12	1.521277
C12	H28	1.090761
C12	H29	1.089203
C12	H30	1.089887
C13	H31	1.091161
C13	H32	1.088697
C13	C14	1.516642
C14	H34	1.087523
C14	H33	1.091346
C14	H35	1.089412

Total SCF energy

	Value	Units
Total Energy	-960.09193626	Eh
Nuclear Repulsion	1102.10898315	Eh
Electronic Energy	-2062.20091941	Eh
One Electron Energy	-3500.53999465	Eh
Two Electron Energy	1438.33907525	Eh
Potential Energy	-1916.81190387	Eh
Kinetic Energy	956.71996761	Eh
Virial Ratio	2.00352451
Dispersion correction	-0.015738111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.84477	-8.88185	0.96291
y	2.77754	-2.92769	-0.15015
z	-0.47333	0.40109	-0.07224
μ [Debye]			2.48390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-960.09193626	Eh
Final Single Point Energy	-960.10767437
Nuclear Repulsion	1102.10898315	Eh
Dispersion correction	-0.015738111	Eh

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