/Principal_dataset/3e 3e-f

Title:	/Principal_dataset/3e 3e-f
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328818
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C16H16N6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

42
/Principal_dataset/3e 3e-f
S	4.224524	-4.042121	-2.148535
S	-5.795738	-1.565369	-1.273178
C	1.257525	4.246698	2.628917
N	1.186134	-0.181048	-1.846036
N	-1.983286	-3.201159	1.387802
O	0.787486	-3.694644	1.320868
O	-1.406611	0.582762	-1.432193
C	-0.146348	-1.079069	0.684714
C	1.877996	2.002616	1.669099
C	1.544601	0.747133	1.182574
C	0.903411	2.887737	2.108646
C	0.221685	0.335841	1.111638
C	-0.422364	2.465213	2.051728
C	-0.756203	1.214647	1.566117
C	-1.535846	-1.215375	0.109630
C	-2.034270	-0.316696	-0.874757
C	-2.357773	-2.240976	0.526681
N	-3.374464	-0.473827	-1.230733
N	-3.650093	-2.309375	0.072384
C	-4.223029	-1.430627	-0.798128
N	2.516513	-2.055566	-1.836867
C	2.989606	-3.253564	-1.392986
C	1.505617	-1.332534	-1.252554
N	2.342188	-3.720143	-0.303055
C	0.914632	-1.807473	-0.099136
C	1.299052	-3.092435	0.372851
H	2.975486	-1.710495	-2.665531
H	-4.261666	-3.050092	0.378295
H	1.598304	0.054550	-2.731101
H	0.292328	0.270911	-1.608762
H	-0.982596	-3.398722	1.504929
H	-2.613000	-3.960998	1.575920
H	2.630465	-4.621106	0.049006
H	-3.734975	0.184044	-1.906373
H	-0.172957	-1.626729	1.632463
H	2.922102	2.296249	1.708051
H	2.334342	0.078940	0.859875
H	-1.209830	3.129553	2.393702
H	-1.798886	0.918566	1.540075
H	2.335227	4.413572	2.598602
H	0.927123	4.373043	3.663622
H	0.778859	5.033327	2.039347

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	1.648544
S2	C20	1.648406
C3	H42	1.093389
C3	H40	1.090966
C3	H41	1.093500
C3	C11	1.497616
N4	H29	1.004356
N4	C23	1.334245
N4	H30	1.029298
N5	C17	1.343027
N5	H31	1.026709
N5	H32	1.004631
O6	C26	1.234136
O7	C16	1.230331
C8	C12	1.523050
C8	H35	1.094928
C8	C15	1.509969
C8	C25	1.506875
C9	H36	1.085309
C9	C10	1.387118
C9	C11	1.387969
C10	H37	1.083655
C10	C12	1.387191
C11	C13	1.392640
C12	C14	1.391085
C13	C14	1.382455
C13	H38	1.085540
C14	H39	1.084219
C15	C17	1.378896
C15	C16	1.423049
C16	N18	1.395539
C17	N19	1.371552
N18	H34	1.009580
N18	C20	1.350065
N19	C20	1.363175
N19	H28	1.008100
N21	H27	1.008174
N21	C23	1.373356
N21	C22	1.362368
C22	N24	1.350850
C23	C25	1.380291
N24	C26	1.392479
N24	H33	1.009349
C25	C26	1.421857

Total SCF energy

	Value	Units
Total Energy	-1893.69349728	Eh
Nuclear Repulsion	2660.74623137	Eh
Electronic Energy	-4554.43972865	Eh
One Electron Energy	-7885.60770195	Eh
Two Electron Energy	3331.16797330	Eh
Potential Energy	-3781.88037326	Eh
Kinetic Energy	1888.18687598	Eh
Virial Ratio	2.00291635

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.28889	-5.27869	0.01020
y	18.40111	-17.98865	0.41246
z	11.88529	-11.58215	0.30314
μ [Debye]			1.30134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1893.69349728	Eh
Final Single Point Energy	-1893.77218539
Nuclear Repulsion	2660.74623137	Eh

Report data

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