pyributicarb_CONF82_octanol

Title:	pyributicarb_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378935
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_CONF82_octanol
S	2.681082	-1.305269	-0.222552
O	0.388961	-0.118709	0.356459
O	0.563191	5.511041	0.273605
N	1.872381	1.185415	-0.636641
N	1.150125	3.343036	-0.172242
C	-2.778601	-3.843700	-0.176406
C	-1.693930	-3.105274	0.600570
C	-4.032928	-3.978516	0.695522
C	-2.261441	-5.239446	-0.546087
C	-3.167287	-3.115049	-1.461943
C	-1.089817	-1.947839	0.116166
C	-1.264456	-3.589965	1.837878
C	-0.109369	-1.307347	0.854907
C	-0.284337	-2.935408	2.567694
C	0.306180	-1.776620	2.084954
C	1.615515	-0.049281	-0.171759
C	0.868949	2.184847	-0.752896
C	3.218785	1.520762	-1.075231
C	-0.280562	1.960483	-1.485611
C	-1.189724	3.009519	-1.582494
C	0.291206	4.333117	-0.288904
C	-0.917420	4.218734	-0.982632
C	1.767454	5.645927	1.012246
H	-4.422297	-3.001281	0.987647
H	-4.820851	-4.498574	0.146303
H	-3.844812	-4.547304	1.607095
H	-2.015730	-5.832145	0.336512
H	-3.017692	-5.790136	-1.110014
H	-1.364625	-5.178707	-1.165632
H	-2.330958	-3.027292	-2.158016
H	-3.955153	-3.669214	-1.975012
H	-3.551974	-2.112024	-1.266706
H	-1.374873	-1.523654	-0.837236
H	-1.701051	-4.491458	2.249586
H	0.024835	-3.331888	3.526271
H	1.066022	-1.256777	2.653032
H	3.942939	1.326410	-0.286374
H	3.252942	2.576056	-1.327503
H	3.495974	0.940814	-1.954682
H	-0.460698	1.015570	-1.977878
H	-2.106064	2.877884	-2.142713
H	-1.598781	5.055985	-1.048242
H	1.762547	6.659316	1.406974
H	2.650003	5.514173	0.383735
H	1.818214	4.941071	1.843583

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	1.647883
O2	C13	1.381899
O2	C16	1.337262
O3	C23	1.419167
O3	C21	1.333378
N4	C18	1.455205
N4	C16	1.344087
N4	C17	1.421005
N5	C17	1.325753
N5	C21	1.315907
C6	C10	1.527945
C6	C9	1.533697
C6	C8	1.533548
C6	C7	1.524951
C7	C11	1.392572
C7	C12	1.396533
C8	H25	1.092211
C8	H26	1.090813
C8	H24	1.091757
C9	H29	1.091698
C9	H28	1.092332
C9	H27	1.091168
C10	H32	1.091861
C10	H30	1.091634
C10	H31	1.091362
C11	H33	1.081742
C11	C13	1.384647
C12	H34	1.082963
C12	C14	1.386257
C13	C15	1.380548
C14	H35	1.082429
C14	C15	1.387277
C15	H36	1.081808
C17	C19	1.381516
C18	H38	1.085566
C18	H37	1.088332
C18	H39	1.089315
C19	H40	1.080572
C19	C20	1.391560
C20	C22	1.377020
C20	H41	1.082059
C21	C22	1.398256
C22	H42	1.081456
C23	H45	1.091109
C23	H43	1.087562
C23	H44	1.091457

Solvation input


CPCM Dielectric	-0.02266895Eh
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	-1357.41669781	Eh
Nuclear Repulsion	2045.68369440	Eh
Electronic Energy	-3403.10039221	Eh
One Electron Energy	-5919.02888538	Eh
Two Electron Energy	2515.92849317	Eh
Potential Energy	-2709.90769552	Eh
Kinetic Energy	1352.49099771	Eh
Virial Ratio	2.00364195
Dispersion correction	-0.021270569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.99469	15.67067	-1.32402
y	-15.76878	16.87037	1.10159
z	-2.24596	1.81741	-0.42855
μ [Debye]			4.51138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41669781	Eh
Final Single Point Energy	-1357.43796838
CPCM Dielectric	-0.02266895	Eh
Nuclear Repulsion	2045.6836944	Eh
Dispersion correction	-0.021270569	Eh

Report data

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