pyributicarb_CONF41_water

Title:	pyributicarb_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434426
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_CONF41_water
S	-2.519807	1.355346	-0.012102
O	-0.283998	0.021357	-0.473498
O	-0.710339	-5.525234	-0.109516
N	-1.806637	-1.107139	0.666568
N	-1.195478	-3.313411	0.264529
C	2.476072	4.047025	0.240072
C	1.653307	3.119445	-0.646920
C	1.815995	5.430965	0.260077
C	3.895920	4.167154	-0.326333
C	2.575621	3.536512	1.676171
C	1.017393	1.986018	-0.150610
C	1.511280	3.399522	-2.009452
C	0.276183	1.175814	-0.995239
C	0.775088	2.573282	-2.842625
C	0.143504	1.442267	-2.341534
C	-1.506563	0.057225	0.073354
C	-0.855382	-2.154397	0.813639
C	-3.147216	-1.332486	1.187722
C	0.303191	-1.962246	1.537886
C	1.160454	-3.051086	1.669559
C	-0.385629	-4.340035	0.416154
C	0.826780	-4.263023	1.108118
C	-1.940018	-5.646015	-0.809742
H	1.751672	5.867312	-0.737707
H	0.804881	5.380647	0.668381
H	2.392832	6.117653	0.883061
H	3.904305	4.584240	-1.333937
H	4.498754	4.824240	0.303602
H	4.390815	3.194926	-0.362588
H	3.181300	4.224555	2.267836
H	1.599485	3.466689	2.159613
H	3.050961	2.555334	1.730315
H	1.088156	1.713271	0.894056
H	1.985694	4.275411	-2.433919
H	0.686930	2.812237	-3.894291
H	-0.435065	0.790258	-2.982599
H	-3.400150	-0.575792	1.927767
H	-3.179373	-2.307096	1.663907
H	-3.889727	-1.305569	0.392041
H	0.529896	-1.009588	1.994839
H	2.081769	-2.947993	2.226764
H	1.465381	-5.130360	1.202138
H	-1.978275	-4.995754	-1.684502
H	-2.796880	-5.431449	-0.169998
H	-1.994542	-6.681182	-1.137243

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	1.648965
O2	C13	1.385203
O2	C16	1.339776
O3	C23	1.420217
O3	C21	1.336586
N4	C16	1.340780
N4	C17	1.422415
N4	C18	1.455862
N5	C17	1.326839
N5	C21	1.316360
C6	C10	1.527388
C6	C8	1.533425
C6	C9	1.533367
C6	C7	1.524500
C7	C12	1.398252
C7	C11	1.391175
C8	H26	1.091966
C8	H25	1.091602
C8	H24	1.090921
C9	H27	1.090549
C9	H28	1.091782
C9	H29	1.091541
C10	H30	1.091017
C10	H31	1.091528
C10	H32	1.091600
C11	H33	1.082001
C11	C13	1.385359
C12	C14	1.385218
C12	H34	1.082785
C13	C15	1.378808
C14	C15	1.388951
C14	H35	1.082069
C15	H36	1.082045
C17	C19	1.379763
C18	H39	1.088648
C18	H38	1.085196
C18	H37	1.088222
C19	H40	1.080629
C19	C20	1.392053
C20	C22	1.376716
C20	H41	1.081632
C21	C22	1.398099
C22	H42	1.081168
C23	H43	1.090646
C23	H44	1.090653
C23	H45	1.087106

Solvation input


CPCM Dielectric	-0.02733406Eh
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	-1357.40634031	Eh
Nuclear Repulsion	2048.77648112	Eh
Electronic Energy	-3406.18282144	Eh
One Electron Energy	-5925.40287962	Eh
Two Electron Energy	2519.22005819	Eh
Potential Energy	-2709.89039455	Eh
Kinetic Energy	1352.48405424	Eh
Virial Ratio	2.00363944
Dispersion correction	-0.021407208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.53320	-13.20466	1.32854
y	17.36533	-18.49577	-1.13045
z	3.77547	-3.00215	0.77332
μ [Debye]			4.85007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40634031	Eh
Final Single Point Energy	-1357.42774752
CPCM Dielectric	-0.02733406	Eh
Nuclear Repulsion	2048.77648112	Eh
Dispersion correction	-0.021407208	Eh

Report data

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