pyributicarb_CONF38_water

Title:	pyributicarb_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434427
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_CONF38_water
S	-2.713707	1.821822	0.102988
O	-1.286221	-0.160331	-0.896273
O	1.667454	-2.877822	1.174765
N	-2.399979	-0.679357	0.945031
N	-0.366359	-1.825467	1.079693
C	2.552483	2.849203	-0.316877
C	1.594519	2.092338	-1.230027
C	3.187711	1.879826	0.687342
C	1.763930	3.922952	0.443233
C	3.676067	3.529850	-1.095207
C	0.563774	1.346379	-0.659275
C	1.691627	2.114724	-2.620410
C	-0.329224	0.657047	-1.459882
C	0.789269	1.415016	-3.411375
C	-0.237510	0.680265	-2.839964
C	-2.098543	0.291597	0.072860
C	-1.685371	-1.909533	0.964423
C	-3.453208	-0.468838	1.928998
C	-2.371254	-3.104849	0.907356
C	-1.619191	-4.275954	0.978250
C	0.333592	-2.937816	1.105501
C	-0.247863	-4.210168	1.073522
C	2.291899	-1.603958	1.068811
H	3.738991	1.085308	0.180505
H	3.890889	2.413558	1.329954
H	2.447632	1.413325	1.338565
H	2.425199	4.478906	1.111248
H	1.305458	4.637746	-0.242669
H	0.969281	3.489294	1.052778
H	4.281175	2.812606	-1.652821
H	3.301287	4.275388	-1.798641
H	4.340015	4.045776	-0.399922
H	0.462543	1.292624	0.417803
H	2.477036	2.675578	-3.107133
H	0.885564	1.445810	-4.488692
H	-0.942358	0.131086	-3.450366
H	-3.228353	0.399650	2.545241
H	-3.514519	-1.341050	2.571897
H	-4.416370	-0.315125	1.445781
H	-3.446953	-3.133835	0.806060
H	-2.114409	-5.236737	0.939241
H	0.363239	-5.101078	1.114364
H	2.029946	-0.949795	1.900673
H	2.039205	-1.109694	0.129823
H	3.361922	-1.795572	1.092551

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	1.649522
O2	C16	1.342879
O2	C13	1.378987
O3	C23	1.422634
O3	C21	1.337006
N4	C18	1.456640
N4	C17	1.422805
N4	C16	1.339514
N5	C21	1.314503
N5	C17	1.326705
C6	C9	1.533793
C6	C10	1.526931
C6	C8	1.533513
C6	C7	1.524593
C7	C12	1.393950
C7	C11	1.394506
C8	H25	1.091915
C8	H26	1.090611
C8	H24	1.091811
C9	H27	1.092065
C9	H28	1.091599
C9	H29	1.091362
C10	H32	1.091067
C10	H30	1.091571
C10	H31	1.091378
C11	C13	1.383328
C11	H33	1.083159
C12	C14	1.389053
C12	H34	1.080890
C13	C15	1.383321
C14	H35	1.082050
C14	C15	1.385873
C15	H36	1.082127
C17	C19	1.379301
C18	H37	1.088387
C18	H39	1.088489
C18	H38	1.085280
C19	C20	1.393597
C19	H40	1.080847
C20	C22	1.376207
C20	H41	1.081604
C21	C22	1.399283
C22	H42	1.081126
C23	H45	1.087303
C23	H43	1.090203
C23	H44	1.090802

Solvation input


CPCM Dielectric	-0.02760238Eh
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	-1357.40412596	Eh
Nuclear Repulsion	2134.62212353	Eh
Electronic Energy	-3492.02624949	Eh
One Electron Energy	-6097.21910147	Eh
Two Electron Energy	2605.19285199	Eh
Potential Energy	-2709.88588709	Eh
Kinetic Energy	1352.48176114	Eh
Virial Ratio	2.00363951
Dispersion correction	-0.024354514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.81859	-20.22901	0.58958
y	13.43110	-15.32919	-1.89810
z	3.54215	-2.82530	0.71685
μ [Debye]			5.37050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40412596	Eh
Final Single Point Energy	-1357.42848047
CPCM Dielectric	-0.02760238	Eh
Nuclear Repulsion	2134.62212353	Eh
Dispersion correction	-0.024354514	Eh

Report data

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