pyributicarb_CONF27_water

Title:	pyributicarb_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378921
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_CONF27_water
S	2.132130	-1.291038	-1.749485
O	0.380425	-0.218353	-0.092652
O	-0.098040	5.364090	-0.806099
N	1.885504	1.205507	-0.876181
N	0.849738	3.275725	-0.786709
C	-3.021797	-3.680350	0.432626
C	-1.622664	-3.158600	0.737859
C	-3.299717	-5.018968	1.113560
C	-3.183832	-3.867377	-1.080042
C	-4.050628	-2.658905	0.933067
C	-1.195446	-1.963295	0.150127
C	-0.743720	-3.808993	1.598238
C	0.052957	-1.452515	0.435895
C	0.511955	-3.278404	1.878328
C	0.924326	-2.089552	1.306274
C	1.468195	-0.069461	-0.861115
C	1.264732	2.220905	-0.097522
C	2.928605	1.614460	-1.806771
C	1.165408	2.120904	1.276031
C	0.559740	3.178859	1.947421
C	0.306332	4.281261	-0.134856
C	0.117407	4.280740	1.249804
C	0.093426	5.402160	-2.213895
H	-4.307234	-5.354161	0.862312
H	-2.607090	-5.797403	0.788493
H	-3.243246	-4.949098	2.201166
H	-2.463195	-4.588310	-1.470394
H	-4.184304	-4.240730	-1.307661
H	-3.052705	-2.933522	-1.628028
H	-5.064146	-3.009308	0.727198
H	-3.964143	-2.505960	2.010433
H	-3.933462	-1.688834	0.447865
H	-1.840846	-1.417142	-0.527144
H	-1.026545	-4.737298	2.074215
H	1.173396	-3.800032	2.557546
H	1.895314	-1.667870	1.531949
H	2.573259	1.610266	-2.836199
H	3.778273	0.941288	-1.726309
H	3.257487	2.616302	-1.550372
H	1.545964	1.263998	1.812580
H	0.449974	3.140146	3.022759
H	-0.347828	5.120942	1.746117
H	-0.291457	6.365317	-2.539353
H	-0.456470	4.609700	-2.722607
H	1.147793	5.332937	-2.484147

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	1.649928
O2	C13	1.381938
O2	C16	1.340130
O3	C23	1.421266
O3	C21	1.336639
N4	C18	1.456468
N4	C16	1.341610
N4	C17	1.422217
N5	C17	1.326591
N5	C21	1.315791
C6	C7	1.524127
C6	C9	1.532775
C6	C8	1.527354
C6	C10	1.533716
C7	C12	1.391332
C7	C11	1.398820
C8	H25	1.091495
C8	H26	1.091310
C8	H24	1.091133
C9	H28	1.091855
C9	H27	1.091530
C9	H29	1.090673
C10	H30	1.091963
C10	H32	1.090957
C10	H31	1.091599
C11	C13	1.378793
C11	H33	1.083291
C12	H34	1.080877
C12	C14	1.391652
C13	C15	1.386600
C14	H35	1.082098
C14	C15	1.382268
C15	H36	1.082387
C17	C19	1.380765
C18	H39	1.085169
C18	H37	1.089041
C18	H38	1.087001
C19	C20	1.391714
C19	H40	1.080276
C20	C22	1.377124
C20	H41	1.081619
C21	C22	1.397489
C22	H42	1.081069
C23	H45	1.090650
C23	H44	1.090489
C23	H43	1.087074

Solvation input


CPCM Dielectric	-0.02688172Eh
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	-1357.40524295	Eh
Nuclear Repulsion	2044.17570703	Eh
Electronic Energy	-3401.58094998	Eh
One Electron Energy	-5916.08431266	Eh
Two Electron Energy	2514.50336268	Eh
Potential Energy	-2709.88824002	Eh
Kinetic Energy	1352.48299708	Eh
Virial Ratio	2.00363941
Dispersion correction	-0.021295071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.53756	19.03399	-0.50357
y	-14.10805	15.43556	1.32752
z	1.60144	-0.27826	1.32318
μ [Debye]			4.93311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40524295	Eh
Final Single Point Energy	-1357.42653802
CPCM Dielectric	-0.02688172	Eh
Nuclear Repulsion	2044.17570703	Eh
Dispersion correction	-0.021295071	Eh

Report data

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