pyributicarb_CONF19_octanol

Title:	pyributicarb_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378955
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF19_octanol
S	2.275964	-1.004497	1.351066
O	0.379616	-0.194238	-0.301772
O	-0.144768	5.410350	-0.600126
N	1.879684	1.352634	0.200444
N	0.820488	3.364955	-0.254505
C	-2.521963	-3.693806	1.534786
C	-1.540212	-3.219172	0.468235
C	-1.833981	-3.652668	2.905420
C	-3.005671	-5.120816	1.282616
C	-3.743078	-2.766598	1.549812
C	-0.997801	-1.935575	0.561430
C	-1.143576	-4.014396	-0.604521
C	-0.092599	-1.490790	-0.380471
C	-0.236901	-3.548811	-1.549464
C	0.304041	-2.278991	-1.446073
C	1.497156	0.078588	0.379838
C	1.260772	2.214849	-0.745246
C	2.966274	1.895263	1.003248
C	1.197588	1.885985	-2.085062
C	0.616460	2.817499	-2.941441
C	0.289502	4.243899	-1.077023
C	0.150321	4.016485	-2.449889
C	0.013423	5.671389	0.786867
H	-2.519430	-3.992708	3.685030
H	-0.955297	-4.300533	2.929990
H	-1.509890	-2.645947	3.173634
H	-2.185845	-5.841813	1.284382
H	-3.698481	-5.417993	2.071843
H	-3.537160	-5.216072	0.333756
H	-4.457472	-3.091019	2.309735
H	-3.473976	-1.733732	1.776471
H	-4.257843	-2.772560	0.586889
H	-1.274038	-1.273663	1.373274
H	-1.538730	-5.013711	-0.722837
H	0.051437	-4.186898	-2.374876
H	1.012491	-1.908484	-2.176097
H	2.726520	1.857809	2.065098
H	3.131935	2.929697	0.718381
H	3.883908	1.334187	0.832723
H	1.598949	0.955910	-2.460764
H	0.546261	2.603444	-3.999789
H	-0.295124	4.763056	-3.093374
H	1.062961	5.658719	1.086885
H	-0.538477	4.959038	1.402500
H	-0.389636	6.668892	0.949578

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	C16	1.650121
O2	C16	1.337132
O2	C13	1.382110
O3	C21	1.332903
O3	C23	1.420181
N4	C16	1.342275
N4	C18	1.455891
N4	C17	1.421547
N5	C17	1.325677
N5	C21	1.315684
C6	C7	1.525334
C6	C8	1.534161
C6	C9	1.527717
C6	C10	1.533317
C7	C11	1.396609
C7	C12	1.393021
C8	H24	1.092364
C8	H25	1.091979
C8	H26	1.091082
C9	H27	1.091767
C9	H29	1.091737
C9	H28	1.091412
C10	H31	1.091147
C10	H30	1.092287
C10	H32	1.091897
C11	H33	1.083294
C11	C13	1.380001
C12	H34	1.081099
C12	C14	1.389873
C13	C15	1.383507
C14	C15	1.384106
C14	H35	1.082404
C15	H36	1.082641
C17	C19	1.381032
C18	H38	1.085655
C18	H37	1.089225
C18	H39	1.089007
C19	C20	1.392413
C19	H40	1.080408
C20	H41	1.082057
C20	C22	1.377126
C21	C22	1.398517
C22	H42	1.081602
C23	H43	1.091651
C23	H44	1.091348
C23	H45	1.088092

Solvation input


CPCM Dielectric	-0.02306327Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1357.41764683	Eh
Nuclear Repulsion	2046.41043864	Eh
Electronic Energy	-3403.82808546	Eh
One Electron Energy	-5920.63787966	Eh
Two Electron Energy	2516.80979420	Eh
Potential Energy	-2709.89901784	Eh
Kinetic Energy	1352.48137101	Eh
Virial Ratio	2.00364979
Dispersion correction	-0.021408556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.62949	16.00536	-0.62412
y	-14.23053	15.27164	1.04110
z	10.58183	-11.66826	-1.08643
μ [Debye]			4.14068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41764683	Eh
Final Single Point Energy	-1357.43905538
CPCM Dielectric	-0.02306327	Eh
Nuclear Repulsion	2046.41043864	Eh
Dispersion correction	-0.021408556	Eh

Report data

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