fenpyrazamine_CONF68_octanol

Title:	fenpyrazamine_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437371
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N3O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
fenpyrazamine_CONF68_octanol
S	2.864145	-0.115620	-0.873905
O	-1.359884	-2.179010	-1.133708
O	2.434444	1.077372	1.435418
N	0.543723	-1.462558	-0.038937
N	0.815086	-0.382386	0.802233
N	-0.346666	1.518715	1.624795
C	0.859858	-2.785294	0.564327
C	-1.339545	-0.154745	0.155733
C	-0.809227	-1.333573	-0.447395
C	-0.343139	0.393008	0.924667
C	-2.720013	0.329631	0.041430
C	0.092363	-3.018767	1.858717
C	2.347996	-3.001185	0.761474
C	-3.270855	0.683860	-1.200720
C	2.038980	0.279631	0.625467
C	-3.496841	0.453852	1.195825
C	-4.589493	1.133213	-1.239752
C	-2.478669	0.596006	-2.470802
C	-4.802355	0.914843	1.139366
C	-5.353481	1.250973	-0.088534
C	4.356617	0.914531	-0.667586
C	4.129303	2.347731	-1.007130
C	4.743845	2.970479	-2.005230
H	0.518125	-3.498155	-0.186455
H	0.288612	-4.028222	2.221718
H	0.401298	-2.324369	2.641705
H	-0.986642	-2.929521	1.725666
H	2.779890	-2.321209	1.498329
H	2.904096	-2.906156	-0.168862
H	2.502366	-4.014142	1.135326
H	-3.072930	0.168103	2.151472
H	-1.178249	2.087389	1.634432
H	0.394640	1.758460	2.260714
H	-5.022394	1.406567	-2.195134
H	-2.910342	1.232446	-3.242982
H	-1.441608	0.901905	-2.327489
H	-2.460124	-0.421430	-2.864467
H	-5.386449	1.001021	2.046691
H	-6.374284	1.606277	-0.151422
H	4.716523	0.785758	0.354332
H	5.095854	0.464858	-1.332149
H	3.431696	2.894304	-0.381790
H	4.565227	4.019129	-2.206385
H	5.454498	2.464309	-2.648655

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	C15	1.756484
S1	C21	1.825172
O2	C9	1.220251
O3	C15	1.203662
N4	C7	1.487783
N4	N5	1.395699
N4	C9	1.419137
N5	C15	1.402651
N5	C10	1.399182
N6	H32	1.007479
N6	C10	1.325673
N6	H33	1.005686
C7	C13	1.516585
C7	H24	1.090241
C7	C12	1.522828
C8	C10	1.372632
C8	C9	1.426407
C8	C11	1.467439
C11	C14	1.404223
C11	C16	1.396968
C12	H25	1.090542
C12	H27	1.090834
C12	H26	1.091192
C13	H30	1.090723
C13	H28	1.091721
C13	H29	1.088027
C14	C17	1.393646
C14	C18	1.499462
C16	H31	1.083796
C16	C19	1.385665
C17	C20	1.386668
C17	H34	1.083919
C18	H37	1.091097
C18	H35	1.089798
C18	H36	1.090692
C19	C20	1.387250
C19	H38	1.082511
C20	H39	1.082698
C21	H40	1.091069
C21	C22	1.490310
C21	H41	1.091018
C22	C23	1.327283
C22	H42	1.084642
C23	H44	1.084081
C23	H43	1.082605

Solvation input


CPCM Dielectric	-0.03504665Eh
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	-1373.46162974	Eh
Nuclear Repulsion	2143.90385347	Eh
Electronic Energy	-3517.36548321	Eh
One Electron Energy	-6137.74584127	Eh
Two Electron Energy	2620.38035807	Eh
Potential Energy	-2741.95311237	Eh
Kinetic Energy	1368.49148263	Eh
Virial Ratio	2.00363184
Dispersion correction	-0.023396759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.91447	-2.58094	1.33354
y	-1.33587	2.89932	1.56344
z	0.73067	0.77322	1.50390
μ [Debye]			6.47255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.46162974	Eh
Final Single Point Energy	-1373.4850265
CPCM Dielectric	-0.03504665	Eh
Nuclear Repulsion	2143.90385347	Eh
Dispersion correction	-0.023396759	Eh

Report data

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