PYRITINOL_6

Title:	PYRITINOL_6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285807
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H17N2O4S2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
PYRITINOL_6
C	-2.438749	2.091636	0.023666
C	-0.505829	1.011438	-0.828678
C	-1.177657	-0.158684	-1.060136
C	-2.533336	-0.198979	-0.713275
C	-3.168852	0.940745	-0.202200
H	0.547876	1.128305	-1.034671
C	-3.036600	3.317429	0.618356
H	-2.279513	4.070494	0.828877
H	-3.776657	3.741316	-0.061255
H	-3.555994	3.068300	1.543059
O	-4.466806	0.938562	0.118237
H	-4.845763	0.067098	-0.034567
O	-3.302270	-1.277015	-0.832051
H	-2.775342	-2.086520	-0.912852
C	-0.445468	-1.343854	-1.598004
H	-0.891656	-1.697285	-2.530389
H	0.589766	-1.083813	-1.805441
S	-0.490665	-2.823639	-0.503625
N	-1.131756	2.069895	-0.301436
S	-0.584287	-2.145138	1.405253
C	1.136203	-1.778594	1.878506
C	1.731474	-0.569697	1.220898
H	1.731482	-2.682996	1.750636
H	1.059768	-1.618221	2.955714
C	1.414476	0.707467	1.670920
C	2.595540	-0.648063	0.133543
H	0.740459	0.818069	2.515673
N	1.865751	1.829986	1.131140
C	3.111664	0.525714	-0.415405
O	2.997400	-1.787654	-0.477442
C	2.723177	1.756157	0.108665
O	3.959638	0.493092	-1.463202
H	2.590202	-2.567870	-0.097619
C	3.261003	3.024217	-0.476712
H	4.183625	-0.418309	-1.670419
H	3.053038	3.089777	-1.546039
H	2.825198	3.876774	0.037701
H	4.345824	3.064193	-0.370613
H	-0.567057	2.878742	-0.077085

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C7	1.487834
C1	C5	1.381527
C1	N19	1.346995
C2	C3	1.368982
C2	N19	1.337946
C2	H6	1.079993
C3	C15	1.493329
C3	C4	1.399929
C4	C5	1.401445
C4	O13	1.329484
C5	O11	1.336925
C7	H9	1.090521
C7	H10	1.089454
C7	H8	1.088396
O11	H12	0.962500
O13	H14	0.969268
C15	S18	1.841052
C15	H16	1.092401
C15	H17	1.087364
S18	S20	2.028039
N19	H39	1.011658
S20	C21	1.821650
C21	C22	1.499409
C21	H24	1.091760
C21	H23	1.090253
C22	C26	1.391076
C22	C25	1.390739
C25	N28	1.324787
C25	H27	1.086342
C26	C29	1.394805
C26	O30	1.354054
N28	C31	1.336445
C29	C31	1.392681
C29	O32	1.348333
O30	H33	0.958547
C31	C34	1.496629
O32	H35	0.961125
C34	H36	1.091333
C34	H38	1.090730
C34	H37	1.086922

Total SCF energy

	Value	Units
Total Energy	-1750.44053466	Eh
Nuclear Repulsion	2267.81043553	Eh
Electronic Energy	-4018.25097020	Eh
One Electron Energy	-6888.08674359	Eh
Two Electron Energy	2869.83577339	Eh
Potential Energy	-3494.77715894	Eh
Kinetic Energy	1744.33662428	Eh
Virial Ratio	2.00349927
Dispersion correction	-0.024700572	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.91455	-4.31322	-1.39867
y	13.54497	-13.06742	0.47756
z	-0.62609	0.09680	-0.52929
μ [Debye]			3.99029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1750.44053466	Eh
Final Single Point Energy	-1750.47012068
Nuclear Repulsion	2267.81043553	Eh
Zero point vibrational energy	0.30818568	Eh
Dispersion correction	-0.024700572	Eh


Total enthalpy	-1750.13890866	Eh
Final Gibbs free energy	-1750.20975575	Eh

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