fenpyrazamine_CONF20_gas

Title:	fenpyrazamine_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437412
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_CONF20_gas
S	2.956406	0.182705	-1.136890
O	-1.193254	-2.201906	-1.068318
O	2.074458	2.092316	0.459704
N	0.629838	-1.014111	-0.274420
N	0.756193	0.243697	0.319645
N	-0.667637	2.068366	0.902327
C	1.292685	-2.091567	0.502341
C	-1.443376	-0.017454	-0.101706
C	-0.753968	-1.195367	-0.569161
C	-0.509332	0.831374	0.406605
C	-2.886947	0.212479	-0.195335
C	1.617927	-3.271984	-0.397803
C	0.500992	-2.486872	1.742698
C	-3.670583	0.432838	0.947623
C	1.878200	0.995179	-0.003688
C	-3.494058	0.192425	-1.451163
C	-5.031827	0.677767	0.783667
C	-3.086801	0.365075	2.329748
C	-4.850746	0.421416	-1.592951
C	-5.621862	0.678135	-0.469238
C	4.328323	1.385595	-1.132198
C	5.193917	1.263963	0.074911
C	6.444545	0.825186	0.047167
H	2.242880	-1.661772	0.825334
H	2.162983	-2.942261	-1.281438
H	2.250525	-3.973537	0.146950
H	0.724328	-3.798046	-0.723061
H	1.080797	-3.189569	2.341992
H	-0.440193	-2.971484	1.484077
H	0.286311	-1.621853	2.372725
H	-2.885384	-0.003699	-2.324149
H	-1.524078	2.539324	0.665283
H	0.145605	2.637585	1.068627
H	-5.643514	0.851335	1.661134
H	-2.390392	-0.468354	2.423602
H	-2.536665	1.268286	2.600210
H	-3.870248	0.229046	3.073876
H	-5.303818	0.400575	-2.575193
H	-6.683702	0.863229	-0.565678
H	4.886077	1.161353	-2.042630
H	3.908887	2.386092	-1.233774
H	4.746973	1.562539	1.015936
H	7.037280	0.755472	0.948414
H	6.926687	0.522238	-0.874182

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	1.824588
S1	C15	1.762609
O2	C9	1.206338
O3	C15	1.207046
N4	N5	1.396768
N4	C7	1.484465
N4	C9	1.426410
N5	C15	1.388585
N5	C10	1.398027
N6	H33	1.006493
N6	H32	1.005725
N6	C10	1.341995
C7	H24	1.091750
C7	C13	1.523657
C7	C12	1.519680
C8	C11	1.464764
C8	C9	1.442663
C8	C10	1.360635
C11	C16	1.395023
C11	C14	1.403209
C12	H26	1.090464
C12	H25	1.089318
C12	H27	1.086763
C13	H30	1.091458
C13	H28	1.090463
C13	H29	1.089754
C14	C17	1.392787
C14	C18	1.501886
C16	C19	1.383164
C16	H31	1.082152
C17	C20	1.384887
C17	H34	1.083621
C18	H35	1.090137
C18	H37	1.089045
C18	H36	1.091599
C19	C20	1.386815
C19	H38	1.081900
C20	H39	1.082157
C21	H40	1.090991
C21	H41	1.089605
C21	C22	1.490355
C22	C23	1.325657
C22	H42	1.083713
C23	H43	1.080944
C23	H44	1.083108

Total SCF energy

	Value	Units
Total Energy	-1373.43771564	Eh
Nuclear Repulsion	2134.02072966	Eh
Electronic Energy	-3507.45844529	Eh
One Electron Energy	-6117.15897898	Eh
Two Electron Energy	2609.70053368	Eh
Potential Energy	-2741.99326288	Eh
Kinetic Energy	1368.55554724	Eh
Virial Ratio	2.00356739
Dispersion correction	-0.023322975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.56479	-3.72316	0.84163
y	-5.55621	6.69469	1.13849
z	9.23974	-8.61293	0.62682
μ [Debye]			3.93560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.43771564	Eh
Final Single Point Energy	-1373.46103861
Nuclear Repulsion	2134.02072966	Eh
Dispersion correction	-0.023322975	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License