fenpyrazamine_CONF57_water

Title:	fenpyrazamine_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437346
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_water
S	2.842765	-0.276732	-1.014376
O	-1.394997	-2.260144	-0.997237
O	2.522088	1.109858	1.204242
N	0.550411	-1.509906	-0.000990
N	0.865516	-0.381794	0.760488
N	-0.248500	1.585374	1.489997
C	0.856675	-2.793733	0.686488
C	-1.298639	-0.152510	0.145116
C	-0.807421	-1.377429	-0.383343
C	-0.274929	0.423352	0.857744
C	-2.669775	0.354665	0.025857
C	0.086030	-2.941009	1.991442
C	2.344003	-2.999199	0.900609
C	-3.231893	0.654538	-1.224838
C	2.088932	0.251496	0.479889
C	-3.422880	0.558678	1.184170
C	-4.541162	1.130572	-1.268476
C	-2.459813	0.485695	-2.499362
C	-4.718021	1.047330	1.122843
C	-5.282332	1.328631	-0.113254
C	4.288287	0.836086	-1.030454
C	3.935729	2.220557	-1.452665
C	4.131314	3.298966	-0.704690
H	0.514864	-3.553015	-0.016935
H	0.401956	-2.204152	2.730951
H	-0.991622	-2.848731	1.852143
H	0.273892	-3.928645	2.412266
H	2.494348	-3.984043	1.343120
H	2.773851	-2.270350	1.590399
H	2.901768	-2.967803	-0.032836
H	-2.986056	0.318704	2.146309
H	-1.069567	2.168876	1.476269
H	0.526056	1.866678	2.066685
H	-4.982504	1.362103	-2.230686
H	-2.879798	1.105322	-3.290941
H	-1.411053	0.759073	-2.379520
H	-2.483597	-0.546428	-2.852573
H	-5.283183	1.199688	2.032964
H	-6.295335	1.703920	-0.179141
H	4.789122	0.803430	-0.063097
H	4.954827	0.369556	-1.759284
H	3.512412	2.321230	-2.446778
H	3.882984	4.286672	-1.070762
H	4.548594	3.239333	0.293309

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	1.755026
S1	C21	1.824324
O2	C9	1.225274
O3	C15	1.203784
N4	N5	1.397060
N4	C7	1.488165
N4	C9	1.416846
N5	C15	1.405894
N5	C10	1.399405
N6	H32	1.007380
N6	C10	1.323154
N6	H33	1.005802
C7	H24	1.090022
C7	C13	1.516644
C7	C12	1.522658
C8	C10	1.373841
C8	C9	1.421615
C8	C11	1.466787
C11	C14	1.403616
C11	C16	1.396595
C12	H27	1.089867
C12	H26	1.090529
C12	H25	1.090707
C13	H28	1.090109
C13	H29	1.091696
C13	H30	1.087845
C14	C17	1.393807
C14	C18	1.499676
C16	H31	1.083565
C16	C19	1.385616
C17	C20	1.386758
C17	H34	1.083622
C18	H37	1.091147
C18	H35	1.089460
C18	H36	1.090411
C19	C20	1.387629
C19	H38	1.082100
C20	H39	1.082293
C21	C22	1.489738
C21	H41	1.092300
C21	H40	1.089808
C22	C23	1.326908
C22	H42	1.085170
C23	H44	1.083365
C23	H43	1.082238

Solvation input


CPCM Dielectric	-0.04452438Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1373.45321669	Eh
Nuclear Repulsion	2155.72484076	Eh
Electronic Energy	-3529.17805746	Eh
One Electron Energy	-6161.74513662	Eh
Two Electron Energy	2632.56707916	Eh
Potential Energy	-2741.95814159	Eh
Kinetic Energy	1368.50492489	Eh
Virial Ratio	2.00361584
Dispersion correction	-0.023740073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.11929	-1.62074	1.49856
y	-0.49661	2.35523	1.85862
z	2.24910	-0.86331	1.38579
μ [Debye]			7.01672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.45321669	Eh
Final Single Point Energy	-1373.47695677
CPCM Dielectric	-0.04452438	Eh
Nuclear Repulsion	2155.72484076	Eh
Dispersion correction	-0.023740073	Eh

Report data

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