pyributicarb_CONF56_octanol

Title:	pyributicarb_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434457
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_CONF56_octanol
S	-2.548277	1.267165	-0.243595
O	-0.223936	0.027126	-0.452409
O	-0.588063	-5.564604	-0.154865
N	-1.817472	-1.172870	0.501329
N	-1.133096	-3.364524	0.171763
C	2.361929	4.132363	0.442758
C	1.636304	3.174839	-0.496782
C	3.825204	4.265397	0.002059
C	2.342796	3.649441	1.892033
C	1.682733	5.505718	0.379440
C	0.980966	2.035113	-0.040793
C	1.612853	3.430819	-1.870999
C	0.343329	1.191325	-0.935842
C	0.975746	2.574583	-2.753855
C	0.330158	1.434832	-2.293507
C	-1.498145	0.008465	-0.049643
C	-0.856708	-2.195128	0.732279
C	-3.202009	-1.455452	0.849507
C	0.240484	-1.977822	1.541728
C	1.100391	-3.053171	1.748526
C	-0.321546	-4.377312	0.389225
C	0.832654	-4.275217	1.173130
C	-1.756732	-5.696888	-0.950972
H	4.361768	4.944413	0.668416
H	4.337178	3.301330	0.028713
H	3.919423	4.663405	-1.009242
H	2.826506	2.677409	2.009591
H	2.884323	4.357288	2.522131
H	1.329672	3.573263	2.291555
H	1.698217	5.925429	-0.627735
H	0.640220	5.447494	0.698764
H	2.191774	6.213962	1.037178
H	0.959410	1.782898	1.011195
H	2.105156	4.310787	-2.265848
H	0.979527	2.795529	-3.813566
H	-0.168670	0.756939	-2.974126
H	-3.255224	-2.433949	1.317611
H	-3.839817	-1.454757	-0.033763
H	-3.576320	-0.712092	1.551321
H	0.417261	-1.020863	2.011412
H	1.973592	-2.930435	2.375893
H	1.477169	-5.130504	1.323498
H	-1.732172	-5.043538	-1.825300
H	-2.665240	-5.492217	-0.381294
H	-1.774677	-6.732714	-1.283914

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	1.650673
O2	C16	1.336479
O2	C13	1.382337
O3	C23	1.420237
O3	C21	1.332939
N4	C16	1.342048
N4	C17	1.421765
N4	C18	1.455343
N5	C17	1.325917
N5	C21	1.315919
C6	C9	1.527736
C6	C8	1.533978
C6	C10	1.533434
C6	C7	1.525162
C7	C11	1.391535
C7	C12	1.398052
C8	H26	1.090879
C8	H24	1.092243
C8	H25	1.091903
C9	H29	1.091715
C9	H28	1.091477
C9	H27	1.092081
C10	H30	1.091237
C10	H32	1.092406
C10	H31	1.091875
C11	H33	1.082015
C11	C13	1.385522
C12	C14	1.385092
C12	H34	1.082872
C13	C15	1.379392
C14	H35	1.082506
C14	C15	1.388430
C15	H36	1.082410
C17	C19	1.380674
C18	H38	1.089479
C18	H37	1.086006
C18	H39	1.088685
C19	H40	1.080566
C19	C20	1.392329
C20	C22	1.377011
C20	H41	1.082189
C21	C22	1.398967
C22	H42	1.081446
C23	H43	1.091750
C23	H44	1.091701
C23	H45	1.088167

Solvation input


CPCM Dielectric	-0.02339638Eh
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	-1357.41774989	Eh
Nuclear Repulsion	2046.78814764	Eh
Electronic Energy	-3404.20589753	Eh
One Electron Energy	-5921.30053204	Eh
Two Electron Energy	2517.09463451	Eh
Potential Energy	-2709.89245641	Eh
Kinetic Energy	1352.47470652	Eh
Virial Ratio	2.00365481
Dispersion correction	-0.021356877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.77213	-12.53350	1.23863
y	17.86973	-18.94847	-1.07874
z	4.74354	-3.96854	0.77500
μ [Debye]			4.61636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41774989	Eh
Final Single Point Energy	-1357.43910677
CPCM Dielectric	-0.02339638	Eh
Nuclear Repulsion	2046.78814764	Eh
Dispersion correction	-0.021356877	Eh

Report data

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