fenpyrazamine_CONF57_octanol

Title:	fenpyrazamine_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437374
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_CONF57_octanol
S	2.821325	-0.271461	-1.011861
O	-1.388096	-2.246570	-1.001462
O	2.527336	1.102029	1.221779
N	0.548807	-1.506067	0.015527
N	0.861878	-0.382477	0.781887
N	-0.251423	1.580537	1.521977
C	0.858641	-2.796006	0.686070
C	-1.300310	-0.146154	0.157273
C	-0.807157	-1.372947	-0.378248
C	-0.279789	0.423591	0.877151
C	-2.670415	0.362497	0.029838
C	0.104979	-2.949834	2.000227
C	2.347597	-3.012365	0.876256
C	-3.228105	0.652255	-1.225893
C	2.083005	0.253855	0.495122
C	-3.429038	0.577770	1.182609
C	-4.536752	1.128727	-1.278475
C	-2.452041	0.470951	-2.495959
C	-4.723333	1.067759	1.111826
C	-5.282654	1.338260	-0.128506
C	4.270774	0.837321	-1.035304
C	3.923190	2.224603	-1.452910
C	4.119692	3.301461	-0.703326
H	0.501098	-3.545956	-0.019875
H	0.428114	-2.214413	2.738994
H	-0.974894	-2.859028	1.873716
H	0.297390	-3.938885	2.417744
H	2.500095	-4.001430	1.309721
H	2.794269	-2.291705	1.563865
H	2.891112	-2.979360	-0.065840
H	-2.999418	0.343229	2.149615
H	-1.053588	2.188896	1.482280
H	0.532676	1.866710	2.083137
H	-4.975517	1.351165	-2.244348
H	-2.876878	1.071725	-3.299795
H	-1.406683	0.759636	-2.380143
H	-2.461278	-0.567709	-2.830258
H	-5.292819	1.227607	2.018398
H	-6.295345	1.714128	-0.202227
H	4.776092	0.800747	-0.069796
H	4.934191	0.369725	-1.767215
H	3.500177	2.330466	-2.447333
H	3.872325	4.289939	-1.069600
H	4.544345	3.241091	0.291935

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	1.758429
S1	C21	1.825062
O2	C9	1.220288
O3	C15	1.202023
N4	N5	1.395627
N4	C7	1.486461
N4	C9	1.418245
N5	C15	1.406522
N5	C10	1.400794
N6	H32	1.007544
N6	C10	1.324813
N6	H33	1.005787
C7	H24	1.090239
C7	C13	1.516566
C7	C12	1.522721
C8	C10	1.372697
C8	C9	1.426536
C8	C11	1.467022
C11	C14	1.404222
C11	C16	1.396686
C12	H27	1.090671
C12	H26	1.091044
C12	H25	1.091346
C13	H28	1.090595
C13	H29	1.091638
C13	H30	1.088137
C14	C17	1.393681
C14	C18	1.499405
C16	H31	1.083828
C16	C19	1.385749
C17	C20	1.386616
C17	H34	1.083930
C18	H37	1.091172
C18	H35	1.089756
C18	H36	1.090654
C19	C20	1.387240
C19	H38	1.082469
C20	H39	1.082707
C21	C22	1.489886
C21	H41	1.092914
C21	H40	1.090362
C22	C23	1.326692
C22	H42	1.085829
C23	H44	1.083752
C23	H43	1.082791

Solvation input


CPCM Dielectric	-0.03548090Eh
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	-1373.46175594	Eh
Nuclear Repulsion	2155.65455320	Eh
Electronic Energy	-3529.11630914	Eh
One Electron Energy	-6161.48481070	Eh
Two Electron Energy	2632.36850156	Eh
Potential Energy	-2741.95361064	Eh
Kinetic Energy	1368.49185471	Eh
Virial Ratio	2.00363166
Dispersion correction	-0.023729879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.21284	-1.81225	1.40059
y	-0.57524	2.27442	1.69918
z	2.09535	-0.85208	1.24327
μ [Debye]			6.42758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.46175594	Eh
Final Single Point Energy	-1373.48548581
CPCM Dielectric	-0.0354809	Eh
Nuclear Repulsion	2155.6545532	Eh
Dispersion correction	-0.023729879	Eh

Report data

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