fenpyrazamine_CONF15_octanol

Title:	fenpyrazamine_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437390
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_CONF15_octanol
S	2.897282	-0.134184	1.274026
O	-1.259116	-2.350507	0.078311
O	2.182938	2.117793	0.097665
N	0.621904	-1.017646	-0.086221
N	0.804683	0.353390	-0.271794
N	-0.558734	2.297733	-0.400077
C	1.400852	-1.850197	-1.042142
C	-1.418371	0.035082	-0.117946
C	-0.773071	-1.233133	-0.009630
C	-0.438252	0.982185	-0.290490
C	-2.865253	0.277609	-0.117693
C	0.777684	-1.895998	-2.428567
C	1.670023	-3.226223	-0.459708
C	-3.674264	-0.088183	0.970482
C	1.926803	0.954114	0.282028
C	-3.447963	0.905758	-1.221687
C	-5.042330	0.169123	0.898958
C	-3.107018	-0.730545	2.200796
C	-4.807434	1.168096	-1.268056
C	-5.611024	0.790099	-0.202430
C	4.307106	0.949523	1.601150
C	5.268187	1.143354	0.472130
C	5.238136	0.582556	-0.728144
H	2.366111	-1.350288	-1.129354
H	-0.171438	-2.432203	-2.440352
H	0.614902	-0.893930	-2.828754
H	1.453837	-2.410820	-3.112056
H	2.075248	-3.153209	0.549931
H	2.410262	-3.735211	-1.077688
H	0.780710	-3.851958	-0.427157
H	-2.823934	1.179868	-2.064247
H	0.234327	2.904138	-0.522667
H	-1.465533	2.717315	-0.273939
H	-5.672902	-0.112362	1.734363
H	-2.127749	-0.324852	2.457232
H	-3.765501	-0.579013	3.055845
H	-2.985499	-1.807467	2.074568
H	-5.235621	1.656567	-2.133966
H	-6.676240	0.982339	-0.224810
H	3.950497	1.910648	1.974804
H	4.819499	0.476811	2.443938
H	6.073950	1.830667	0.713649
H	6.006087	0.805434	-1.457268
H	4.466234	-0.112146	-1.037651

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	1.808047
S1	C15	1.763599
O2	C9	1.221678
O3	C15	1.205713
N4	C7	1.487846
N4	N5	1.395559
N4	C9	1.413597
N5	C15	1.388071
N5	C10	1.393061
N6	H33	1.007097
N6	C10	1.325591
N6	H32	1.005834
C7	C13	1.518265
C7	C12	1.520727
C7	H24	1.090523
C8	C11	1.467067
C8	C9	1.427065
C8	C10	1.373830
C11	C16	1.397471
C11	C14	1.404431
C12	H26	1.091232
C12	H27	1.090588
C12	H25	1.090178
C13	H28	1.090371
C13	H30	1.087879
C13	H29	1.090377
C14	C18	1.499356
C14	C17	1.393889
C16	H31	1.083723
C16	C19	1.385328
C17	H34	1.083862
C17	C20	1.386391
C18	H35	1.090557
C18	H37	1.091083
C18	H36	1.089803
C19	H38	1.082473
C19	C20	1.387154
C20	H39	1.082655
C21	C22	1.495304
C21	H41	1.093753
C21	H40	1.091123
C22	H42	1.086271
C22	C23	1.325162
C23	H44	1.083623
C23	H43	1.082148

Solvation input


CPCM Dielectric	-0.03581927Eh
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	-1373.46329406	Eh
Nuclear Repulsion	2148.90743776	Eh
Electronic Energy	-3522.37073182	Eh
One Electron Energy	-6147.83106886	Eh
Two Electron Energy	2625.46033704	Eh
Potential Energy	-2741.95818366	Eh
Kinetic Energy	1368.49488959	Eh
Virial Ratio	2.00363056
Dispersion correction	-0.023639164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.17789	-2.69086	1.48703
y	-5.64445	7.88222	2.23777
z	-4.23214	4.10018	-0.13196
μ [Debye]			6.83753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.46329406	Eh
Final Single Point Energy	-1373.48693323
CPCM Dielectric	-0.03581927	Eh
Nuclear Repulsion	2148.90743776	Eh
Dispersion correction	-0.023639164	Eh

Report data

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