/Principal_dataset/3m 3m-f_water

Title:	/Principal_dataset/3m 3m-f_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328625
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C17H16N6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

43
/Principal_dataset/3m 3m-f_water
S	3.851694	-4.034982	-3.047719
S	-5.682740	-0.792830	-0.175695
N	1.370075	-0.050119	-1.565162
N	-1.797838	-3.329391	1.461079
O	0.918631	-4.104129	0.871485
O	-1.115035	0.860495	-0.687915
C	0.205257	-1.326573	0.868498
C	-1.257382	-1.181267	0.520178
C	-1.768088	-0.070332	-0.189877
C	-2.147783	-2.181369	0.879034
N	-3.152160	-0.012009	-0.345085
N	-3.489090	-2.017530	0.651909
C	-4.040318	-0.937869	0.055172
N	2.457849	-1.992146	-2.110191
C	2.802907	-3.292952	-1.988480
C	1.599985	-1.326808	-1.271473
N	2.224127	-3.930472	-0.954886
C	1.057357	-1.992552	-0.187017
C	1.356547	-3.363136	-0.026474
H	2.854725	-1.492851	-2.895714
H	-4.126548	-2.754745	0.924300
H	1.748426	0.334693	-2.417428
H	0.553237	0.409130	-1.152084
H	-0.828927	-3.642549	1.400379
H	-2.503448	-4.031607	1.623455
H	2.442584	-4.910443	-0.830548
H	-3.512690	0.801708	-0.826123
H	0.240548	-2.040196	1.699693
C	0.032228	2.994523	3.330934
C	0.563335	4.108155	3.964232
C	0.858443	2.027173	2.753130
C	2.243192	2.212195	2.832491
C	2.773654	3.323544	3.463688
C	1.938009	4.279101	4.032552
C	0.234127	0.880217	2.096075
H	-1.044006	2.863985	3.278600
H	-0.099931	4.844573	4.404416
H	2.358312	5.147783	4.526449
H	3.849880	3.447269	3.514597
H	2.915320	1.479976	2.399757
C	0.861525	-0.100113	1.450450
H	-0.852239	0.862531	2.150347
H	1.946240	-0.105739	1.385048

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	1.665098
S2	C13	1.664898
N3	H22	1.008755
N3	C16	1.330055
N3	H23	1.024093
N4	H24	1.020069
N4	H25	1.008642
N4	C10	1.333864
O5	C19	1.243853
O6	C9	1.241354
C7	C8	1.510547
C7	H28	1.096079
C7	C18	1.511196
C7	C41	1.507833
C8	C10	1.386288
C8	C9	1.413922
C9	N11	1.393968
C10	N12	1.370231
N11	H27	1.011689
N11	C13	1.343967
N12	H21	1.011946
N12	C13	1.351153
N14	C15	1.351286
N14	C16	1.371879
N14	H20	1.011856
C15	N17	1.345264
C16	C18	1.383367
N17	C19	1.391587
N17	H26	1.011695
C18	C19	1.412016
C29	C30	1.386837
C29	H36	1.085384
C29	C31	1.397231
C30	C34	1.386946
C30	H37	1.084433
C31	C32	1.399307
C31	C35	1.461848
C32	C33	1.383798
C32	H40	1.084048
C33	H39	1.084510
C33	C34	1.391042
C34	H38	1.084065
C35	H42	1.087865
C35	C41	1.330980
C41	H43	1.086699

Solvation input


CPCM Dielectric	-0.07605164Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
N	1.8900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1931.71202443	Eh
Nuclear Repulsion	2644.57835483	Eh
Electronic Energy	-4576.29037927	Eh
One Electron Energy	-7903.13696008	Eh
Two Electron Energy	3326.84658081	Eh
Potential Energy	-3856.00186310	Eh
Kinetic Energy	1924.28983866	Eh
Virial Ratio	2.00385710

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.66569	-5.53586	0.12982
y	12.99758	-12.94637	0.05121
z	12.45195	-11.98901	0.46294
μ [Debye]			1.22899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1931.71202443	Eh
Final Single Point Energy	-1931.86958472
CPCM Dielectric	-0.07605164	Eh
Nuclear Repulsion	2644.57835483	Eh

Report data

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