cycloate_CONF7_water

Title:	cycloate_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368408
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_CONF7_water
S	-2.566483	0.180290	-0.105238
O	-0.531631	-1.470411	-0.179378
N	0.037886	0.728840	-0.171842
C	1.487698	0.470252	-0.122005
C	1.947806	-0.250385	1.146308
C	2.024057	-0.196571	-1.389315
C	3.470940	-0.344376	1.176364
C	3.545765	-0.300309	-1.333142
C	4.008572	-1.026586	-0.076004
C	-0.371999	2.122647	-0.038946
C	-0.838292	-0.287783	-0.151979
C	-0.382536	2.614410	1.396407
C	-3.353249	-1.456265	-0.149543
C	-4.856339	-1.258450	-0.231098
H	1.935337	1.467756	-0.086070
H	1.529722	-1.256862	1.193889
H	1.585140	0.290166	2.023918
H	1.722468	0.384566	-2.263727
H	1.603013	-1.196235	-1.507956
H	3.786688	-0.885277	2.071135
H	3.898283	0.661053	1.254006
H	3.981761	0.704209	-1.351768
H	3.909969	-0.812353	-2.226499
H	5.099784	-1.069216	-0.044901
H	3.655628	-2.062722	-0.104391
H	0.316157	2.721613	-0.636038
H	-1.349275	2.266859	-0.499894
H	-1.067213	2.031022	2.012322
H	0.610102	2.561607	1.844866
H	-0.705116	3.655378	1.428827
H	-2.992749	-2.005177	-1.017381
H	-3.086428	-2.011682	0.748047
H	-5.145821	-0.729614	-1.138586
H	-5.345315	-2.232950	-0.244369
H	-5.243861	-0.706958	0.625492

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	1.791067
S1	C13	1.816391
O2	C11	1.222048
N3	C11	1.342239
N3	C10	1.458892
N3	C4	1.473535
C4	H15	1.093932
C4	C6	1.529186
C4	C5	1.529587
C5	H17	1.092667
C5	C7	1.526327
C5	H16	1.090896
C6	C8	1.526274
C6	H18	1.092370
C6	H19	1.091184
C7	H20	1.092193
C7	C9	1.524101
C7	H21	1.095234
C8	H22	1.095215
C8	H23	1.092209
C8	C9	1.523832
C9	H24	1.092487
C9	H25	1.094967
C10	C12	1.517294
C10	H27	1.090109
C10	H26	1.090338
C12	H29	1.090520
C12	H30	1.090286
C12	H28	1.090172
C13	H32	1.088737
C13	C14	1.518243
C13	H31	1.088305
C14	H33	1.089496
C14	H34	1.090378
C14	H35	1.089983

Solvation input


CPCM Dielectric	-0.01995972Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-960.09764398	Eh
Nuclear Repulsion	1087.88968018	Eh
Electronic Energy	-2047.98732416	Eh
One Electron Energy	-3472.73564038	Eh
Two Electron Energy	1424.74831622	Eh
Potential Energy	-1916.79608250	Eh
Kinetic Energy	956.69843852	Eh
Virial Ratio	2.00355306
Dispersion correction	-0.015152146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.33926	-8.07447	0.26479
y	2.07290	-0.65216	1.42073
z	2.30160	-2.18627	0.11533
μ [Debye]			3.68508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-960.09764398	Eh
Final Single Point Energy	-960.11279613
CPCM Dielectric	-0.01995972	Eh
Nuclear Repulsion	1087.88968018	Eh
Dispersion correction	-0.015152146	Eh

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