pyributicarb_CONF114_water

Title:	pyributicarb_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378929
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_CONF114_water
S	2.168094	-1.773746	-1.530289
O	1.166356	-0.155601	0.301158
O	-1.473974	3.490910	-0.199333
N	2.157051	0.878250	-1.381692
N	0.348008	2.229825	-0.778021
C	-3.067671	-2.620436	0.837880
C	-1.593179	-2.394869	1.154526
C	-3.886665	-2.497179	2.128164
C	-3.248965	-4.027328	0.255420
C	-3.606286	-1.607467	-0.170892
C	-0.845949	-1.393289	0.542383
C	-0.946876	-3.205868	2.092235
C	0.488053	-1.217420	0.873901
C	0.386609	-3.013451	2.415570
C	1.125421	-2.007424	1.806708
C	1.807935	-0.309452	-0.861413
C	1.666540	2.103488	-0.855489
C	3.062278	0.930667	-2.521392
C	2.549507	3.105263	-0.508258
C	2.006827	4.310321	-0.067027
C	-0.149030	3.357487	-0.321990
C	0.641927	4.454491	0.037010
C	-2.290885	2.349446	-0.430266
H	-4.946086	-2.658984	1.919151
H	-3.586524	-3.230031	2.878057
H	-3.782306	-1.504849	2.570641
H	-4.300992	-4.209958	0.027122
H	-2.682071	-4.150026	-0.669119
H	-2.925143	-4.802519	0.951251
H	-4.664735	-1.800893	-0.351791
H	-3.520218	-0.579068	0.187763
H	-3.096124	-1.672661	-1.133644
H	-1.287412	-0.733262	-0.192880
H	-1.491389	-3.999491	2.588177
H	0.858951	-3.652744	3.149744
H	2.166184	-1.844990	2.053515
H	4.058016	0.581726	-2.252175
H	3.129500	1.956416	-2.870121
H	2.683962	0.314186	-3.333866
H	3.618693	2.961186	-0.576416
H	2.660149	5.126859	0.209331
H	0.190953	5.372374	0.387643
H	-2.054983	1.541262	0.264007
H	-2.204837	1.979447	-1.451900
H	-3.313009	2.677102	-0.257700

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	1.649626
O2	C13	1.384048
O2	C16	1.336737
O3	C23	1.422538
O3	C21	1.337282
N4	C18	1.456400
N4	C16	1.342836
N4	C17	1.420809
N5	C21	1.314014
N5	C17	1.326834
C6	C7	1.524884
C6	C9	1.533451
C6	C8	1.533224
C6	C10	1.527689
C7	C11	1.391486
C7	C12	1.398115
C8	H25	1.090640
C8	H24	1.091897
C8	H26	1.091511
C9	H27	1.091895
C9	H28	1.091419
C9	H29	1.090854
C10	H30	1.091079
C10	H31	1.092541
C10	H32	1.091516
C11	C13	1.385783
C11	H33	1.082191
C12	H34	1.082724
C12	C14	1.385551
C13	C15	1.378577
C14	H35	1.082042
C14	C15	1.388757
C15	H36	1.081890
C17	C19	1.379766
C18	H38	1.085491
C18	H37	1.088913
C18	H39	1.087789
C19	H40	1.081001
C19	C20	1.393324
C20	H41	1.081637
C20	C22	1.376430
C21	C22	1.399254
C22	H42	1.081125
C23	H44	1.089972
C23	H45	1.087141
C23	H43	1.091250

Solvation input


CPCM Dielectric	-0.02848794Eh
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	-1357.40483330	Eh
Nuclear Repulsion	2102.54824185	Eh
Electronic Energy	-3459.95307515	Eh
One Electron Energy	-6033.20049463	Eh
Two Electron Energy	2573.24741948	Eh
Potential Energy	-2709.89317192	Eh
Kinetic Energy	1352.48833862	Eh
Virial Ratio	2.00363515
Dispersion correction	-0.022946081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.28645	23.02303	-0.26341
y	-10.40934	12.20337	1.79403
z	3.66483	-3.19281	0.47202
μ [Debye]			4.76256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.4048333	Eh
Final Single Point Energy	-1357.42777938
CPCM Dielectric	-0.02848794	Eh
Nuclear Repulsion	2102.54824185	Eh
Dispersion correction	-0.022946081	Eh

Report data

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