pyributicarb_CONF43_water

Title:	pyributicarb_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378916
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_CONF43_water
S	2.427219	-1.145726	1.008749
O	0.389014	-0.198560	-0.384312
O	0.940340	5.153523	-1.952813
N	1.653410	1.351548	0.565178
N	1.237123	3.242955	-0.717982
C	-2.631194	-3.794635	1.132429
C	-1.578660	-3.229885	0.184549
C	-3.860634	-4.233622	0.327539
C	-3.081187	-2.774081	2.175924
C	-2.041770	-5.007620	1.862385
C	-1.036107	-1.958124	0.343107
C	-1.116574	-4.004092	-0.883683
C	-0.077571	-1.493634	-0.542752
C	-0.164199	-3.521244	-1.766147
C	0.369999	-2.249437	-1.605734
C	1.456066	0.036599	0.390232
C	0.731727	2.331146	0.102845
C	2.857750	1.817307	1.238353
C	-0.576225	2.341098	0.542340
C	-1.400844	3.356355	0.066054
C	0.451470	4.209404	-1.142977
C	-0.897396	4.310555	-0.789206
C	2.313576	5.096985	-2.314059
H	-4.623661	-4.638537	0.995455
H	-4.302326	-3.394040	-0.212252
H	-3.621468	-5.009775	-0.400110
H	-3.518130	-1.883938	1.719465
H	-3.844159	-3.219466	2.816125
H	-2.262326	-2.455379	2.823130
H	-1.165376	-4.728781	2.450426
H	-2.779395	-5.434280	2.545459
H	-1.742079	-5.794786	1.168960
H	-1.349466	-1.310340	1.151257
H	-1.507369	-5.002138	-1.037116
H	0.170552	-4.141152	-2.587450
H	1.114845	-1.862414	-2.288441
H	2.920072	1.396369	2.239697
H	2.819251	2.898689	1.318830
H	3.752004	1.536341	0.684677
H	-0.945072	1.599792	1.236487
H	-2.434701	3.402367	0.380582
H	-1.510177	5.116817	-1.167910
H	2.481767	5.944783	-2.973339
H	2.558098	4.178189	-2.847971
H	2.967266	5.188803	-1.445815

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	1.650331
O2	C16	1.339335
O2	C13	1.385648
O3	C21	1.336484
O3	C23	1.421081
N4	C18	1.456204
N4	C16	1.341134
N4	C17	1.422274
N5	C21	1.316015
N5	C17	1.326868
C6	C7	1.524876
C6	C10	1.533489
C6	C8	1.533649
C6	C9	1.527385
C7	C11	1.391719
C7	C12	1.397870
C8	H24	1.091915
C8	H26	1.090453
C8	H25	1.091496
C9	H29	1.091320
C9	H27	1.091617
C9	H28	1.091032
C10	H30	1.091609
C10	H32	1.091001
C10	H31	1.092117
C11	H33	1.082093
C11	C13	1.385384
C12	H34	1.082755
C12	C14	1.385245
C13	C15	1.378944
C14	H35	1.082073
C14	C15	1.388738
C15	H36	1.081976
C17	C19	1.379853
C18	H38	1.085056
C18	H39	1.088664
C18	H37	1.088009
C19	H40	1.080473
C19	C20	1.391974
C20	C22	1.376745
C20	H41	1.081622
C21	C22	1.398151
C22	H42	1.081192
C23	H43	1.087060
C23	H45	1.090683
C23	H44	1.090431

Solvation input


CPCM Dielectric	-0.02724169Eh
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	-1357.40619290	Eh
Nuclear Repulsion	2048.12496348	Eh
Electronic Energy	-3405.53115638	Eh
One Electron Energy	-5924.07334858	Eh
Two Electron Energy	2518.54219219	Eh
Potential Energy	-2709.88550106	Eh
Kinetic Energy	1352.47930816	Eh
Virial Ratio	2.00364285
Dispersion correction	-0.021400044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.76167	14.33793	-1.42374
y	-15.38258	16.62596	1.24338
z	6.64443	-6.65666	-0.01223
μ [Debye]			4.80474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.4061929	Eh
Final Single Point Energy	-1357.42759294
CPCM Dielectric	-0.02724169	Eh
Nuclear Repulsion	2048.12496348	Eh
Dispersion correction	-0.021400044	Eh

Report data

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