pyributicarb_CONF67_gas

Title:	pyributicarb_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434480
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_CONF67_gas
S	-2.375073	1.884751	0.952886
O	-1.343549	0.021253	-0.608999
O	1.592412	-3.170363	0.870774
N	-2.332818	-0.756595	1.204039
N	-0.370037	-2.009820	1.025918
C	2.819902	2.666965	-0.615629
C	1.514764	2.207085	-1.255397
C	2.810032	4.195530	-0.486891
C	3.997625	2.230789	-1.497042
C	3.021017	2.075368	0.779433
C	0.640909	1.338824	-0.616563
C	1.164261	2.658513	-2.530859
C	-0.536304	0.943733	-1.234108
C	-0.011229	2.256193	-3.137676
C	-0.882251	1.389872	-2.490511
C	-1.990273	0.353190	0.515208
C	-1.693771	-1.998795	0.959439
C	-3.184442	-0.631492	2.373428
C	-2.450716	-3.127930	0.714972
C	-1.770515	-4.330859	0.545025
C	0.262268	-3.144970	0.833079
C	-0.396393	-4.358490	0.599073
C	2.275615	-1.939488	1.014052
H	3.735629	4.545682	-0.025178
H	2.721326	4.688821	-1.455207
H	1.976875	4.531400	0.131710
H	4.944594	2.544719	-1.052841
H	4.023218	1.145941	-1.610739
H	3.945885	2.664612	-2.496058
H	3.959396	2.436780	1.202416
H	2.222794	2.361783	1.466015
H	3.076492	0.985115	0.758646
H	0.851514	0.953096	0.371566
H	1.818757	3.336714	-3.063856
H	-0.259069	2.623784	-4.124797
H	-1.807492	1.071282	-2.950793
H	-4.106394	-0.110920	2.122200
H	-2.683851	-0.068358	3.161851
H	-3.419890	-1.626017	2.742829
H	-3.527652	-3.071905	0.644589
H	-2.322331	-5.241481	0.353253
H	0.166402	-5.270595	0.461379
H	3.334888	-2.184491	0.998162
H	2.032780	-1.442349	1.954577
H	2.048729	-1.256036	0.193284

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	1.638692
O2	C16	1.338759
O2	C13	1.376000
O3	C23	1.415044
O3	C21	1.330920
N4	C18	1.452028
N4	C17	1.418193
N4	C16	1.350351
N5	C17	1.325448
N5	C21	1.313606
C6	C8	1.534008
C6	C9	1.534330
C6	C7	1.524525
C6	C10	1.528605
C7	C11	1.387663
C7	C12	1.397656
C8	H24	1.092023
C8	H26	1.090700
C8	H25	1.090340
C9	H28	1.091090
C9	H29	1.090373
C9	H27	1.092070
C10	H31	1.091141
C10	H32	1.091861
C10	H30	1.090912
C11	H33	1.081452
C11	C13	1.386827
C12	H34	1.082778
C12	C14	1.382702
C13	C15	1.377413
C14	H35	1.082107
C14	C15	1.388529
C15	H36	1.081402
C17	C19	1.381186
C18	H38	1.090560
C18	H37	1.088166
C18	H39	1.086726
C19	C20	1.392334
C19	H40	1.080687
C20	C22	1.375462
C20	H41	1.081901
C21	C22	1.400437
C22	H42	1.080571
C23	H43	1.087354
C23	H44	1.091194
C23	H45	1.091899

Total SCF energy

	Value	Units
Total Energy	-1357.39432708	Eh
Nuclear Repulsion	2121.12056267	Eh
Electronic Energy	-3478.51488975	Eh
One Electron Energy	-6069.31696228	Eh
Two Electron Energy	2590.80207253	Eh
Potential Energy	-2709.93963163	Eh
Kinetic Energy	1352.54530455	Eh
Virial Ratio	2.00358511
Dispersion correction	-0.023574443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.63217	-22.25710	0.37507
y	11.50571	-12.73562	-1.22991
z	-0.17261	0.18906	0.01646
μ [Debye]			3.26859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39432708	Eh
Final Single Point Energy	-1357.41790152
Nuclear Repulsion	2121.12056267	Eh
Dispersion correction	-0.023574443	Eh

Report data

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