fenpyrazamine_CONF55_octanol

Title:	fenpyrazamine_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437375
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_CONF55_octanol
S	2.964604	0.525858	0.476945
O	-1.151401	-1.750195	1.636468
O	1.962692	1.487948	-1.761235
N	0.604570	-0.950802	0.361244
N	0.671053	-0.057162	-0.710234
N	-0.820425	1.353054	-1.911060
C	1.290994	-2.243973	0.089542
C	-1.486651	-0.100331	-0.068309
C	-0.749952	-1.003368	0.757894
C	-0.605935	0.446327	-0.965234
C	-2.940486	0.093803	0.006016
C	0.476330	-3.163402	-0.807577
C	1.721160	-2.905803	1.386448
C	-3.512151	1.333772	0.329096
C	1.805858	0.737738	-0.829973
C	-3.770850	-1.004883	-0.227649
C	-4.902743	1.434052	0.376842
C	-2.672632	2.539822	0.632800
C	-5.149219	-0.889562	-0.168625
C	-5.717853	0.341154	0.129660
C	4.296265	1.616532	-0.136207
C	5.409151	1.571544	0.858309
C	6.599002	1.042799	0.600991
H	2.200600	-1.972887	-0.447722
H	1.075885	-4.035177	-1.072641
H	-0.429224	-3.524939	-0.319446
H	0.194342	-2.671036	-1.739840
H	2.382754	-3.742013	1.156815
H	0.881209	-3.295900	1.957572
H	2.273374	-2.210465	2.019127
H	-3.323761	-1.960612	-0.472845
H	-1.766192	1.656927	-2.080693
H	-0.129363	1.565406	-2.611714
H	-5.352947	2.388049	0.625962
H	-2.384519	3.078259	-0.273823
H	-3.220564	3.245317	1.258041
H	-1.752750	2.275137	1.155483
H	-5.774723	-1.752790	-0.356294
H	-6.794179	0.448548	0.178254
H	4.625482	1.270002	-1.115244
H	3.900489	2.628359	-0.229450
H	5.211541	2.011193	1.831563
H	7.385187	1.039965	1.345156
H	6.830257	0.590724	-0.357301

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	C21	1.827251
S1	C15	1.759437
O2	C9	1.220985
O3	C15	1.206093
N4	N5	1.396810
N4	C7	1.489057
N4	C9	1.412382
N5	C15	1.390678
N5	C10	1.396146
N6	H32	1.007765
N6	H33	1.006765
N6	C10	1.327685
C7	H24	1.090653
C7	C12	1.521134
C7	C13	1.518232
C8	C9	1.428570
C8	C11	1.468621
C8	C10	1.370755
C11	C16	1.396859
C11	C14	1.403105
C12	H27	1.091355
C12	H25	1.090741
C12	H26	1.090417
C13	H30	1.090283
C13	H29	1.088061
C13	H28	1.090727
C14	C17	1.395020
C14	C18	1.500528
C16	C19	1.384444
C16	H31	1.083249
C17	H34	1.083907
C17	C20	1.385615
C18	H37	1.090614
C18	H36	1.090357
C18	H35	1.093110
C19	C20	1.388157
C19	H38	1.082422
C20	H39	1.082762
C21	C22	1.493185
C21	H41	1.090471
C21	H40	1.089486
C22	C23	1.327226
C22	H42	1.086077
C23	H43	1.082532
C23	H44	1.084516

Solvation input


CPCM Dielectric	-0.03692805Eh
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	-1373.46224172	Eh
Nuclear Repulsion	2120.97940656	Eh
Electronic Energy	-3494.44164827	Eh
One Electron Energy	-6091.84753118	Eh
Two Electron Energy	2597.40588291	Eh
Potential Energy	-2741.94240330	Eh
Kinetic Energy	1368.48016158	Eh
Virial Ratio	2.00364059
Dispersion correction	-0.022756871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.50194	-4.35921	1.14273
y	-3.55476	4.90978	1.35502
z	0.05689	-2.15718	-2.10029
μ [Debye]			6.98562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.46224172	Eh
Final Single Point Energy	-1373.48499859
CPCM Dielectric	-0.03692805	Eh
Nuclear Repulsion	2120.97940656	Eh
Dispersion correction	-0.022756871	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License