fenpyrazamine_CONF134_octanol

Title:	fenpyrazamine_CONF134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437391
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_CONF134_octanol
S	2.838945	-0.307895	-0.939407
O	-1.311684	-2.311243	-0.921990
O	2.532571	1.136644	1.247066
N	0.594045	-1.535354	0.127115
N	0.885689	-0.389724	0.868234
N	-0.251962	1.589919	1.525822
C	0.916903	-2.806980	0.822430
C	-1.254232	-0.168590	0.160448
C	-0.747047	-1.421176	-0.308032
C	-0.264534	0.415956	0.902715
C	-2.619333	0.318367	-0.071499
C	0.144936	-2.953722	2.126972
C	2.406812	-2.990475	1.041341
C	-2.868686	1.503569	-0.781443
C	2.098114	0.255949	0.555495
C	-3.693864	-0.443035	0.392712
C	-4.192370	1.898162	-0.974392
C	-1.757949	2.337887	-1.348611
C	-5.002226	-0.040604	0.184446
C	-5.251558	1.141142	-0.499429
C	4.268880	0.800214	-0.980785
C	4.012214	2.210640	-1.405741
C	2.864450	2.741956	-1.801576
H	0.585073	-3.575405	0.123594
H	-0.933571	-2.874293	1.983984
H	0.339487	-3.936594	2.557393
H	0.450480	-2.208029	2.862571
H	2.571743	-3.965923	1.500453
H	2.826403	-2.244396	1.718995
H	2.965915	-2.967458	0.108282
H	-3.496651	-1.360640	0.933235
H	0.450037	1.808154	2.213745
H	-1.110568	2.115834	1.570098
H	-4.393929	2.812372	-1.520681
H	-2.120554	2.960961	-2.166124
H	-1.327336	3.012252	-0.604761
H	-0.943439	1.723727	-1.734511
H	-5.820930	-0.645022	0.553048
H	-6.268921	1.470087	-0.669716
H	4.773426	0.772631	-0.012788
H	4.960637	0.328211	-1.684321
H	4.899336	2.836639	-1.369120
H	2.813718	3.782055	-2.095872
H	1.942851	2.175138	-1.864113

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	1.761103
S1	C21	1.809511
O2	C9	1.219827
O3	C15	1.201102
N4	N5	1.395271
N4	C7	1.484834
N4	C9	1.414538
N5	C15	1.408784
N5	C10	1.404750
N6	H33	1.007845
N6	C10	1.329139
N6	H32	1.006810
C7	H24	1.090394
C7	C13	1.517044
C7	C12	1.522924
C8	C9	1.430273
C8	C11	1.467797
C8	C10	1.368268
C11	C16	1.396367
C11	C14	1.403888
C12	H26	1.090481
C12	H25	1.090840
C12	H27	1.091110
C13	H28	1.090635
C13	H29	1.091744
C13	H30	1.087991
C14	C17	1.394658
C14	C18	1.500501
C16	H31	1.083078
C16	C19	1.384607
C17	C20	1.385839
C17	H34	1.083899
C18	H35	1.089968
C18	H37	1.090659
C18	H36	1.092478
C19	C20	1.387939
C19	H38	1.082342
C20	H39	1.082696
C21	H40	1.091946
C21	C22	1.495248
C21	H41	1.093745
C22	H42	1.086371
C22	C23	1.325271
C23	H43	1.082123
C23	H44	1.083761

Solvation input


CPCM Dielectric	-0.03860145Eh
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	-1373.45922687	Eh
Nuclear Repulsion	2175.07682308	Eh
Electronic Energy	-3548.53604995	Eh
One Electron Energy	-6200.15151068	Eh
Two Electron Energy	2651.61546073	Eh
Potential Energy	-2741.95134178	Eh
Kinetic Energy	1368.49211491	Eh
Virial Ratio	2.00362962
Dispersion correction	-0.024689154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.93757	-1.63140	1.30617
y	1.74824	-0.04769	1.70055
z	2.95640	-1.46666	1.48973
μ [Debye]			6.63661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.45922687	Eh
Final Single Point Energy	-1373.48391602
CPCM Dielectric	-0.03860145	Eh
Nuclear Repulsion	2175.07682308	Eh
Dispersion correction	-0.024689154	Eh

Report data

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