pyributicarb_CONF56_water

Title:	pyributicarb_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378913
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_CONF56_water
S	2.734089	-1.434524	0.958548
O	1.152752	-0.419448	-0.897750
O	-1.540422	3.240462	-0.402094
N	2.510232	1.048679	0.043720
N	0.485610	2.187714	-0.200612
C	-2.681426	-2.307557	1.579394
C	-1.674953	-2.329549	0.434666
C	-2.415375	-1.170582	2.564359
C	-2.608514	-3.634558	2.343965
C	-4.090663	-2.125749	1.003057
C	-0.664366	-1.383097	0.320040
C	-1.761752	-3.314425	-0.555677
C	0.220874	-1.428573	-0.747963
C	-0.871053	-3.347505	-1.614444
C	0.140374	-2.399373	-1.723016
C	2.101919	-0.227071	0.031278
C	1.749961	2.071943	-0.587383
C	3.687604	1.429042	0.810832
C	2.344705	2.904317	-1.511688
C	1.557738	3.915991	-2.058522
C	-0.254408	3.125549	-0.749016
C	0.237767	4.037872	-1.688807
C	-2.097125	2.258526	0.462989
H	-3.155603	-1.201501	3.365340
H	-1.430319	-1.248361	3.028325
H	-2.490783	-0.188358	2.092780
H	-1.615624	-3.792461	2.768982
H	-3.326455	-3.636398	3.166746
H	-2.839419	-4.489437	1.707295
H	-4.828826	-2.105316	1.807449
H	-4.173676	-1.187296	0.451560
H	-4.365603	-2.936350	0.326929
H	-0.557796	-0.592435	1.050470
H	-2.539597	-4.065967	-0.505437
H	-0.960026	-4.119351	-2.367471
H	0.838571	-2.415078	-2.549559
H	4.565558	0.883258	0.471510
H	3.538812	1.228528	1.870684
H	3.862466	2.492394	0.681422
H	3.377322	2.774341	-1.803059
H	1.980787	4.594293	-2.786965
H	-0.402327	4.802916	-2.105723
H	-1.623549	2.262759	1.444953
H	-2.026537	1.257849	0.034457
H	-3.145753	2.522082	0.575197

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	1.648457
O2	C16	1.342021
O2	C13	1.381726
O3	C23	1.422141
O3	C21	1.336934
N4	C18	1.455796
N4	C16	1.339557
N4	C17	1.422453
N5	C17	1.327245
N5	C21	1.314499
C6	C10	1.533352
C6	C9	1.533237
C6	C7	1.524426
C6	C8	1.527629
C7	C12	1.399391
C7	C11	1.389315
C8	H25	1.091627
C8	H26	1.092171
C8	H24	1.091084
C9	H27	1.091514
C9	H28	1.091976
C9	H29	1.090635
C10	H30	1.091947
C10	H32	1.090786
C10	H31	1.091666
C11	H33	1.081680
C11	C13	1.387930
C12	C14	1.383989
C12	H34	1.082766
C13	C15	1.378282
C14	C15	1.390585
C14	H35	1.081995
C15	H36	1.082081
C17	C19	1.378734
C18	H39	1.085376
C18	H38	1.088867
C18	H37	1.088036
C19	C20	1.393495
C19	H40	1.080782
C20	H41	1.081524
C20	C22	1.376179
C21	C22	1.399206
C22	H42	1.081125
C23	H43	1.090204
C23	H44	1.090861
C23	H45	1.087048

Solvation input


CPCM Dielectric	-0.02820603Eh
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	-1357.40488038	Eh
Nuclear Repulsion	2124.63665309	Eh
Electronic Energy	-3482.04153347	Eh
One Electron Energy	-6077.30209089	Eh
Two Electron Energy	2595.26055741	Eh
Potential Energy	-2709.89145579	Eh
Kinetic Energy	1352.48657541	Eh
Virial Ratio	2.00363649
Dispersion correction	-0.023862888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.12523	20.50779	-0.61744
y	-7.74887	9.58968	1.84081
z	11.87159	-12.53802	-0.66643
μ [Debye]			5.21777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40488038	Eh
Final Single Point Energy	-1357.42874327
CPCM Dielectric	-0.02820603	Eh
Nuclear Repulsion	2124.63665309	Eh
Dispersion correction	-0.023862888	Eh

Report data

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