pyributicarb_CONF4_octanol

Title:	pyributicarb_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378947
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_CONF4_octanol
S	0.397421	-0.082803	2.764696
O	-0.437855	0.243475	0.281092
O	0.957167	5.338708	-1.741451
N	1.245588	1.558020	0.857031
N	1.076721	3.417330	-0.506849
C	-0.708936	-4.694377	0.231187
C	-1.341717	-3.307420	0.291618
C	0.817072	-4.632664	0.198648
C	-1.191467	-5.418306	-1.031583
C	-1.131479	-5.493967	1.470204
C	-0.581523	-2.144116	0.287335
C	-2.733266	-3.175318	0.356024
C	-1.199203	-0.904294	0.363710
C	-3.335694	-1.930995	0.419101
C	-2.569327	-0.771508	0.429993
C	0.414030	0.580714	1.254269
C	1.220726	2.100861	-0.455574
C	2.119272	2.193898	1.832600
C	1.395408	1.311561	-1.576173
C	1.381501	1.952808	-2.811645
C	1.086282	4.013216	-1.679364
C	1.223852	3.319365	-2.885135
C	0.856146	6.062305	-0.523247
H	1.191454	-4.107785	-0.682469
H	1.228709	-4.143863	1.084004
H	1.225880	-5.644181	0.168263
H	-2.274935	-5.546719	-1.043350
H	-0.911361	-4.872062	-1.934503
H	-0.744816	-6.413163	-1.093658
H	-0.684799	-6.490460	1.449357
H	-0.806151	-5.003736	2.389960
H	-2.213076	-5.624110	1.528114
H	0.497785	-2.182456	0.226897
H	-3.362224	-4.056769	0.353925
H	-4.414556	-1.857185	0.464999
H	-3.029516	0.206754	0.483412
H	2.778608	2.885649	1.317975
H	2.725058	1.443984	2.336223
H	1.547637	2.742170	2.580631
H	1.550835	0.245032	-1.502829
H	1.509694	1.375185	-3.717672
H	1.217804	3.843638	-3.830959
H	0.780724	7.110006	-0.805119
H	1.737533	5.926340	0.106027
H	-0.030873	5.782343	0.047225

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	1.649824
O2	C13	1.379801
O2	C16	1.336605
O3	C23	1.420500
O3	C21	1.333212
N4	C18	1.455816
N4	C17	1.420643
N4	C16	1.343285
N5	C21	1.315281
N5	C17	1.325314
C6	C7	1.525685
C6	C9	1.533459
C6	C10	1.533965
C6	C8	1.527602
C7	C12	1.399288
C7	C11	1.389672
C8	H25	1.091891
C8	H26	1.091427
C8	H24	1.091800
C9	H28	1.091836
C9	H27	1.091115
C9	H29	1.092287
C10	H31	1.091841
C10	H30	1.092225
C10	H32	1.090937
C11	H33	1.081679
C11	C13	1.387271
C12	C14	1.383921
C12	H34	1.082843
C13	C15	1.378138
C14	C15	1.389909
C14	H35	1.082357
C15	H36	1.082416
C17	C19	1.381756
C18	H37	1.085395
C18	H39	1.089458
C18	H38	1.087651
C19	H40	1.080287
C19	C20	1.392042
C20	H41	1.082112
C20	C22	1.377582
C21	C22	1.397941
C22	H42	1.081426
C23	H44	1.091474
C23	H43	1.087574
C23	H45	1.091155

Solvation input


CPCM Dielectric	-0.02270543Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1357.41744037	Eh
Nuclear Repulsion	2050.62456965	Eh
Electronic Energy	-3408.04201002	Eh
One Electron Energy	-5928.93055014	Eh
Two Electron Energy	2520.88854012	Eh
Potential Energy	-2709.90809111	Eh
Kinetic Energy	1352.49065075	Eh
Virial Ratio	2.00364275
Dispersion correction	-0.021473718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54859	1.08473	0.53614
y	-22.78599	23.02164	0.23565
z	-1.67637	-0.02157	-1.69794
μ [Debye]			4.56532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41744037	Eh
Final Single Point Energy	-1357.43891408
CPCM Dielectric	-0.02270543	Eh
Nuclear Repulsion	2050.62456965	Eh
Dispersion correction	-0.021473718	Eh

Report data

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