pyributicarb_CONF70_water

Title:	pyributicarb_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434416
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_CONF70_water
S	-2.619598	1.823624	0.210081
O	-1.183468	-0.171572	-0.753535
O	1.574366	-3.168621	1.250782
N	-2.323047	-0.669370	1.076650
N	-0.373455	-1.962591	1.180717
C	2.597929	3.008389	-0.516810
C	1.576311	2.183060	-1.290847
C	2.367585	2.949035	0.992205
C	2.507751	4.473544	-0.959186
C	4.002169	2.469539	-0.813681
C	0.615659	1.410488	-0.651141
C	1.598510	2.173307	-2.689967
C	-0.292984	0.667200	-1.392738
C	0.689938	1.423254	-3.415827
C	-0.278020	0.661145	-2.771302
C	-2.007195	0.292426	0.197667
C	-1.693896	-1.945104	1.050475
C	-3.382057	-0.442181	2.050144
C	-2.464852	-3.083291	0.939000
C	-1.803196	-4.309268	0.967949
C	0.240895	-3.124579	1.166505
C	-0.432017	-4.348044	1.075798
C	2.295488	-1.943672	1.242987
H	2.458567	1.934524	1.385106
H	3.115283	3.560362	1.499911
H	1.385424	3.334127	1.273215
H	3.230699	5.078464	-0.408325
H	2.720810	4.598561	-2.021338
H	1.514989	4.884109	-0.766155
H	4.101681	1.430209	-0.494519
H	4.242698	2.517534	-1.876741
H	4.754055	3.054629	-0.280098
H	0.567461	1.373820	0.428649
H	2.338354	2.755942	-3.224142
H	0.727389	1.432040	-4.497134
H	-0.993271	0.072118	-3.330238
H	-3.171592	0.451399	2.633982
H	-3.426561	-1.291024	2.725174
H	-4.349259	-0.322004	1.564339
H	-3.538633	-3.026115	0.829453
H	-2.366970	-5.228627	0.886336
H	0.113492	-5.281409	1.086008
H	2.078939	-1.334677	2.121304
H	2.092194	-1.356243	0.345815
H	3.347098	-2.218967	1.254739

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	1.649169
O2	C16	1.341121
O2	C13	1.380247
O3	C23	1.421470
O3	C21	1.336857
N4	C18	1.456299
N4	C17	1.422678
N4	C16	1.340681
N5	C21	1.314475
N5	C17	1.326964
C6	C9	1.533137
C6	C8	1.527648
C6	C10	1.533095
C6	C7	1.524469
C7	C12	1.399330
C7	C11	1.388864
C8	H25	1.091118
C8	H26	1.091743
C8	H24	1.091733
C9	H27	1.091801
C9	H28	1.090500
C9	H29	1.091513
C10	H31	1.090988
C10	H30	1.091776
C10	H32	1.091959
C11	C13	1.388551
C11	H33	1.081487
C12	C14	1.383819
C12	H34	1.082671
C13	C15	1.378659
C14	H35	1.081991
C14	C15	1.390383
C15	H36	1.082103
C17	C19	1.379228
C18	H37	1.087956
C18	H39	1.089004
C18	H38	1.085440
C19	H40	1.080868
C19	C20	1.393430
C20	C22	1.375960
C20	H41	1.081537
C21	C22	1.399252
C22	H42	1.081136
C23	H44	1.091476
C23	H45	1.087110
C23	H43	1.090509

Solvation input


CPCM Dielectric	-0.02792302Eh
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	-1357.40423279	Eh
Nuclear Repulsion	2112.72562411	Eh
Electronic Energy	-3470.12985690	Eh
One Electron Energy	-6053.57310461	Eh
Two Electron Energy	2583.44324771	Eh
Potential Energy	-2709.88615345	Eh
Kinetic Energy	1352.48192067	Eh
Virial Ratio	2.00363947
Dispersion correction	-0.023010591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.00640	-20.46253	0.54387
y	14.35455	-16.18314	-1.82859
z	1.73032	-1.15583	0.57450
μ [Debye]			5.06424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40423279	Eh
Final Single Point Energy	-1357.42724338
CPCM Dielectric	-0.02792302	Eh
Nuclear Repulsion	2112.72562411	Eh
Dispersion correction	-0.023010591	Eh

Report data

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