pyributicarb_CONF98_octanol

Title:	pyributicarb_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434449
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_CONF98_octanol
S	-2.844436	1.473696	-0.260676
O	-0.628269	0.196237	0.384763
O	0.766720	-3.958558	-0.486558
N	-2.481947	-0.932785	0.807213
N	-0.849383	-2.486968	0.185918
C	2.987475	3.427761	-0.137273
C	1.943771	2.512067	-0.768642
C	3.799146	4.186929	-1.185574
C	3.951896	2.569335	0.691777
C	2.304222	4.452591	0.775616
C	1.061861	1.807523	0.056479
C	1.844599	2.312839	-2.142220
C	0.143110	0.932400	-0.485396
C	0.915202	1.424278	-2.673714
C	0.059038	0.714979	-1.852608
C	-1.962945	0.196962	0.299929
C	-1.670619	-2.052562	1.131742
C	-3.917387	-1.025604	1.029407
C	-1.793633	-2.655487	2.367873
C	-1.011952	-3.783428	2.608453
C	-0.091715	-3.529936	0.438898
C	-0.141420	-4.238821	1.645079
C	0.922234	-3.187892	-1.669893
H	4.523746	4.834814	-0.689289
H	4.361476	3.517709	-1.839136
H	3.170937	4.822565	-1.812659
H	3.440077	2.036540	1.495040
H	4.454916	1.826263	0.069688
H	4.721564	3.193955	1.150781
H	3.049039	5.111792	1.226880
H	1.602564	5.077116	0.219292
H	1.754123	3.982326	1.591831
H	1.094101	1.925510	1.132873
H	2.498583	2.838399	-2.823648
H	0.867234	1.278528	-3.745186
H	-0.648495	0.005757	-2.263163
H	-4.246046	-0.323845	1.794232
H	-4.161900	-2.033841	1.346298
H	-4.456813	-0.814180	0.108961
H	-2.463033	-2.266194	3.122121
H	-1.078153	-4.291381	3.561468
H	0.487447	-5.103722	1.805783
H	1.679119	-3.700283	-2.259244
H	1.266973	-2.175939	-1.451309
H	-0.000306	-3.130063	-2.248650

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	1.649653
O2	C16	1.337370
O2	C13	1.376277
O3	C21	1.333078
O3	C23	1.420701
N4	C16	1.342769
N4	C18	1.455498
N4	C17	1.420378
N5	C21	1.313713
N5	C17	1.325790
C6	C8	1.527770
C6	C10	1.533127
C6	C7	1.525267
C6	C9	1.534382
C7	C11	1.398203
C7	C12	1.391490
C8	H24	1.091375
C8	H25	1.091427
C8	H26	1.091749
C9	H27	1.091357
C9	H28	1.091870
C9	H29	1.092348
C10	H31	1.091720
C10	H30	1.092217
C10	H32	1.090855
C11	H33	1.083321
C11	C13	1.379700
C12	H34	1.080857
C12	C14	1.391332
C13	C15	1.386942
C14	H35	1.082403
C14	C15	1.382149
C15	H36	1.082661
C17	C19	1.380823
C18	H38	1.084780
C18	H37	1.088779
C18	H39	1.087613
C19	H40	1.080988
C19	C20	1.393253
C20	C22	1.375972
C20	H41	1.081960
C21	C22	1.399950
C22	H42	1.081366
C23	H44	1.091180
C23	H43	1.087545
C23	H45	1.090589

Solvation input


CPCM Dielectric	-0.02370731Eh
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	-1357.41523178	Eh
Nuclear Repulsion	2086.93675391	Eh
Electronic Energy	-3444.35198568	Eh
One Electron Energy	-6001.85517598	Eh
Two Electron Energy	2557.50319030	Eh
Potential Energy	-2709.91274340	Eh
Kinetic Energy	1352.49751163	Eh
Virial Ratio	2.00363603
Dispersion correction	-0.022315577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.71130	-20.00368	0.70762
y	15.17336	-16.74445	-1.57109
z	-0.77506	1.69040	0.91534
μ [Debye]			4.95936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41523178	Eh
Final Single Point Energy	-1357.43754735
CPCM Dielectric	-0.02370731	Eh
Nuclear Repulsion	2086.93675391	Eh
Dispersion correction	-0.022315577	Eh

Report data

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