pyributicarb_CONF131_water

Title:	pyributicarb_CONF131_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434437
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_CONF131_water
S	-2.901216	1.126663	-1.121560
O	-1.092883	0.473627	0.709006
O	1.464804	-3.459497	-0.106124
N	-2.515045	-1.127385	0.228949
N	-0.513952	-2.319248	0.100219
C	3.256756	2.167413	-0.802926
C	1.836144	2.392701	-0.298082
C	3.459749	2.931143	-2.115810
C	3.555112	0.690460	-1.052269
C	4.245287	2.687188	0.247825
C	0.951071	1.341925	-0.079064
C	1.388312	3.685534	-0.015506
C	-0.316290	1.584080	0.425834
C	0.117037	3.912597	0.487809
C	-0.754874	2.858028	0.725173
C	-2.146224	0.131639	-0.047892
C	-1.586140	-2.028292	0.827826
C	-3.709972	-1.702899	-0.365047
C	-1.845116	-2.577301	2.063044
C	-0.911804	-3.482746	2.566602
C	0.367015	-3.161013	0.594194
C	0.215696	-3.783340	1.838404
C	1.646029	-2.849165	-1.376079
H	2.772851	2.580431	-2.888134
H	3.307051	4.004301	-1.994588
H	4.477200	2.784974	-2.484016
H	2.906035	0.262800	-1.818744
H	4.583537	0.578274	-1.398962
H	3.450581	0.089231	-0.147230
H	4.125869	3.755951	0.430149
H	4.118386	2.169628	1.200446
H	5.272278	2.524156	-0.085505
H	1.236629	0.318586	-0.282040
H	2.042531	4.532998	-0.177716
H	-0.200319	4.923905	0.705370
H	-1.740465	3.029266	1.134692
H	-4.547961	-1.018002	-0.266038
H	-3.949571	-2.623699	0.159886
H	-3.562756	-1.929511	-1.421636
H	-2.733824	-2.314673	2.618482
H	-1.069047	-3.940314	3.533803
H	0.962461	-4.474526	2.203730
H	0.865722	-3.138168	-2.080980
H	2.604379	-3.206419	-1.743925
H	1.676438	-1.761497	-1.305924

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	1.647073
O2	C13	1.384337
O2	C16	1.341409
O3	C23	1.420610
O3	C21	1.335919
N4	C18	1.453237
N4	C16	1.340825
N4	C17	1.425886
N5	C17	1.328027
N5	C21	1.314794
C6	C9	1.527278
C6	C7	1.524389
C6	C8	1.532369
C6	C10	1.533440
C7	C11	1.391206
C7	C12	1.397075
C8	H25	1.090724
C8	H26	1.091855
C8	H24	1.091472
C9	H29	1.091558
C9	H28	1.091073
C9	H27	1.091640
C10	H31	1.091540
C10	H32	1.091970
C10	H30	1.090760
C11	H33	1.081649
C11	C13	1.385556
C12	H34	1.082825
C12	C14	1.386010
C13	C15	1.380182
C14	C15	1.388771
C14	H35	1.082031
C15	H36	1.080934
C17	C19	1.376315
C18	H37	1.086790
C18	H39	1.090599
C18	H38	1.086662
C19	H40	1.080410
C19	C20	1.394443
C20	H41	1.081467
C20	C22	1.375458
C21	C22	1.399374
C22	H42	1.081138
C23	H44	1.086911
C23	H45	1.090352
C23	H43	1.090544

Solvation input


CPCM Dielectric	-0.02766946Eh
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	-1357.40323308	Eh
Nuclear Repulsion	2107.73602677	Eh
Electronic Energy	-3465.13925985	Eh
One Electron Energy	-6043.52261032	Eh
Two Electron Energy	2578.38335047	Eh
Potential Energy	-2709.90362904	Eh
Kinetic Energy	1352.50039596	Eh
Virial Ratio	2.00362502
Dispersion correction	-0.023016681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.11137	-23.20189	0.90948
y	6.30344	-7.84656	-1.54312
z	-6.66729	7.81603	1.14873
μ [Debye]			5.40870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40323308	Eh
Final Single Point Energy	-1357.42624976
CPCM Dielectric	-0.02766946	Eh
Nuclear Repulsion	2107.73602677	Eh
Dispersion correction	-0.023016681	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License