pyributicarb_CONF36_water

Title:	pyributicarb_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434428
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_CONF36_water
S	-2.515683	1.951944	0.665886
O	-1.412163	-0.011556	-0.705756
O	1.609268	-3.086589	0.577891
N	-2.253906	-0.627705	1.249493
N	-0.323501	-1.905709	0.923499
C	2.664310	2.718346	-0.453586
C	1.553638	2.078987	-1.279746
C	2.049359	3.803836	0.438007
C	3.740023	3.358690	-1.328717
C	3.334171	1.656960	0.428081
C	0.554748	1.359729	-0.625033
C	1.476962	2.186610	-2.667579
C	-0.479608	0.781868	-1.339283
C	0.435047	1.596937	-3.372363
C	-0.560807	0.890863	-2.716137
C	-2.021121	0.398015	0.418829
C	-1.642987	-1.897368	1.060759
C	-3.125912	-0.441862	2.401570
C	-2.414511	-3.041166	1.079672
C	-1.750698	-4.259194	0.948776
C	0.285105	-3.058855	0.761155
C	-0.384933	-4.287295	0.779305
C	2.302382	-1.848074	0.467857
H	2.819152	4.268222	1.058228
H	1.584946	4.589800	-0.160533
H	1.287495	3.399098	1.106463
H	3.344548	4.165587	-1.947911
H	4.516707	3.789427	-0.694714
H	4.220644	2.632133	-1.986581
H	3.749708	0.845240	-0.172411
H	4.153789	2.104075	0.994381
H	2.643868	1.220897	1.151236
H	0.588735	1.240843	0.450860
H	2.231313	2.728846	-3.219983
H	0.397526	1.691434	-4.449695
H	-1.372832	0.427694	-3.261101
H	-4.158434	-0.281996	2.094219
H	-2.798832	0.416087	2.984964
H	-3.075487	-1.325458	3.029645
H	-3.488919	-2.996196	1.189177
H	-2.313475	-5.182711	0.964957
H	0.155023	-5.216511	0.661831
H	2.229335	-1.257514	1.381261
H	1.936861	-1.256582	-0.372339
H	3.344181	-2.106573	0.294735

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	1.649340
O2	C16	1.342859
O2	C13	1.378600
O3	C23	1.423529
O3	C21	1.337072
N4	C18	1.456782
N4	C17	1.421579
N4	C16	1.340259
N5	C21	1.313964
N5	C17	1.326632
C6	C8	1.533425
C6	C9	1.527434
C6	C10	1.533816
C6	C7	1.524766
C7	C11	1.394189
C7	C12	1.394110
C8	H24	1.092204
C8	H25	1.091636
C8	H26	1.091368
C9	H28	1.091207
C9	H29	1.091635
C9	H27	1.091277
C10	H30	1.091857
C10	H31	1.091962
C10	H32	1.090698
C11	H33	1.082975
C11	C13	1.383463
C12	H34	1.080840
C12	C14	1.389252
C13	C15	1.383546
C14	H35	1.082119
C14	C15	1.385965
C15	H36	1.082079
C17	C19	1.379812
C18	H38	1.087845
C18	H37	1.089093
C18	H39	1.085248
C19	H40	1.080910
C19	C20	1.393332
C20	H41	1.081602
C20	C22	1.376526
C21	C22	1.399409
C22	H42	1.081108
C23	H43	1.090139
C23	H44	1.090595
C23	H45	1.087262

Solvation input


CPCM Dielectric	-0.02750106Eh
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	-1357.40370417	Eh
Nuclear Repulsion	2135.82175878	Eh
Electronic Energy	-3493.22546296	Eh
One Electron Energy	-6099.62992390	Eh
Two Electron Energy	2606.40446094	Eh
Potential Energy	-2709.88282597	Eh
Kinetic Energy	1352.47912180	Eh
Virial Ratio	2.00364115
Dispersion correction	-0.024390859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.89628	-21.34531	0.55096
y	11.95054	-13.91789	-1.96734
z	1.59409	-1.05330	0.54079
μ [Debye]			5.37183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40370417	Eh
Final Single Point Energy	-1357.42809503
CPCM Dielectric	-0.02750106	Eh
Nuclear Repulsion	2135.82175878	Eh
Dispersion correction	-0.024390859	Eh

Report data

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