/Principal_dataset/3c 3c-f_water

Title:	/Principal_dataset/3c 3c-f_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328861
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H13FN6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

39
/Principal_dataset/3c 3c-f_water
S	4.182057	-4.102429	-2.089855
S	-5.737479	-1.514753	-1.405275
F	1.229373	4.098756	2.572530
N	1.068645	-0.302574	-1.912710
N	-1.955203	-3.225591	1.234873
O	0.959273	-3.542479	1.556295
O	-1.422295	0.779803	-1.271086
C	-0.143128	-1.039518	0.715277
C	1.894791	2.083568	1.565632
C	1.547913	0.826266	1.087491
C	0.906840	2.873677	2.109122
C	0.237532	0.369812	1.144473
C	-0.404824	2.452866	2.199425
C	-0.727516	1.196728	1.715584
C	-1.519685	-1.150034	0.101355
C	-2.032952	-0.196308	-0.803046
C	-2.326955	-2.225205	0.438529
N	-3.355038	-0.364814	-1.206949
N	-3.604811	-2.297283	-0.049552
C	-4.168793	-1.378496	-0.865244
N	2.443819	-2.127666	-1.836425
C	2.959571	-3.268395	-1.327185
C	1.446100	-1.389179	-1.252182
N	2.400062	-3.668804	-0.170856
C	0.921231	-1.795718	-0.036503
C	1.385067	-3.009862	0.516192
H	2.830846	-1.812950	-2.717384
H	-4.181265	-3.089268	0.203971
H	1.459416	-0.104986	-2.820314
H	0.239372	0.217955	-1.616994
H	-0.976052	-3.352051	1.480563
H	-2.585155	-3.996456	1.396456
H	2.736216	-4.530684	0.238959
H	-3.721852	0.333248	-1.840804
H	-0.210374	-1.573696	1.668320
H	2.916046	2.441793	1.516764
H	2.324610	0.196754	0.670127
H	-1.155154	3.098611	2.639648
H	-1.755279	0.857331	1.783138

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	C22	1.664857
S2	C20	1.664625
F3	C11	1.348923
N4	C23	1.326454
N4	H29	1.007714
N4	H30	1.022786
N5	C17	1.331591
N5	H31	1.017395
N5	H32	1.008554
O6	C26	1.243702
O7	C16	1.242882
C8	C12	1.521618
C8	C15	1.511299
C8	H35	1.094605
C8	C25	1.506609
C9	C10	1.389155
C9	H36	1.083363
C9	C11	1.376845
C10	C12	1.388775
C10	H37	1.083391
C11	C13	1.380471
C12	C14	1.393297
C13	C14	1.384238
C13	H38	1.083410
C14	H39	1.084459
C15	C16	1.411020
C15	C17	1.386133
C16	N18	1.392639
C17	N19	1.369794
N18	H34	1.011739
N18	C20	1.344065
N19	C20	1.351887
N19	H28	1.011837
N21	C23	1.371913
N21	C22	1.351513
N21	H27	1.012386
C22	N24	1.345539
C23	C25	1.385149
N24	C26	1.391565
N24	H33	1.011823
C25	C26	1.412360

Solvation input


CPCM Dielectric	-0.06329181Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
N	1.8900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1953.57988724	Eh
Nuclear Repulsion	2670.58286412	Eh
Electronic Energy	-4624.16275136	Eh
One Electron Energy	-7990.44970738	Eh
Two Electron Energy	3366.28695602	Eh
Potential Energy	-3902.06023334	Eh
Kinetic Energy	1948.48034610	Eh
Virial Ratio	2.00261719

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81598	0.38988	-0.42611
y	-3.04914	2.20970	-0.83944
z	0.81450	-0.95466	-0.14016
μ [Debye]			2.41922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1953.57988724	Eh
Final Single Point Energy	-1953.72706509
CPCM Dielectric	-0.06329181	Eh
Nuclear Repulsion	2670.58286412	Eh

Report data

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