/Principal_dataset/3d 3d-f_water

Title:	/Principal_dataset/3d 3d-f_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328826
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H14N6O3S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

40
/Principal_dataset/3d 3d-f_water
S	4.181933	-4.104905	-2.096994
S	-5.746731	-1.532318	-1.406667
O	1.235232	4.133171	2.585564
N	1.057979	-0.313941	-1.914865
N	-1.958385	-3.240071	1.226594
O	0.953991	-3.561647	1.547155
O	-1.434818	0.767155	-1.279677
C	-0.150008	-1.053403	0.711642
C	1.910950	2.054293	1.565659
C	1.554684	0.799808	1.089762
C	0.943953	2.886038	2.108650
C	0.241121	0.354182	1.137620
C	-0.374616	2.452259	2.181303
C	-0.711989	1.199878	1.701674
C	-1.527186	-1.161081	0.097365
C	-2.042783	-0.208396	-0.807014
C	-2.332796	-2.238124	0.433038
N	-3.366157	-0.378084	-1.207969
N	-3.611290	-2.312248	-0.053483
C	-4.177702	-1.393585	-0.867274
N	2.436708	-2.136291	-1.842178
C	2.955221	-3.276296	-1.334592
C	1.436895	-1.401378	-1.256732
N	2.395113	-3.680932	-0.180219
C	0.911185	-1.812084	-0.042729
C	1.377886	-3.025694	0.507621
H	2.824514	-1.817876	-2.721458
H	-4.185679	-3.105961	0.199229
H	1.450248	-0.112133	-2.820834
H	0.229623	0.206504	-1.616456
H	-0.978693	-3.365844	1.470696
H	-2.586782	-4.012524	1.386408
H	2.733742	-4.542298	0.228547
H	-3.734289	0.319323	-1.841732
H	-0.219977	-1.590507	1.662672
H	2.942578	2.387662	1.514933
H	2.329175	0.162194	0.679423
H	-1.128007	3.101471	2.612954
H	-1.745584	0.876290	1.765959
H	2.178299	4.305344	2.474177

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	1.665134
S2	C20	1.664946
O3	C11	1.366613
O3	H40	0.965104
N4	C23	1.326362
N4	H29	1.007661
N4	H30	1.022783
N5	C17	1.331846
N5	H31	1.017448
N5	H32	1.008517
O6	C26	1.244011
O7	C16	1.242872
C8	C12	1.521754
C8	H35	1.094456
C8	C15	1.511804
C8	C25	1.506918
C9	H36	1.085341
C9	C11	1.386262
C9	C10	1.388213
C10	C12	1.387920
C10	H37	1.083866
C11	C13	1.389988
C12	C14	1.393477
C13	C14	1.382868
C13	H38	1.084157
C14	H39	1.084970
C15	C17	1.386256
C15	C16	1.411152
C16	N18	1.393154
C17	N19	1.369943
N18	H34	1.011708
N18	C20	1.343845
N19	C20	1.351673
N19	H28	1.011813
N21	C23	1.372031
N21	C22	1.351337
N21	H27	1.012381
C22	N24	1.345373
C23	C25	1.385227
N24	C26	1.391837
N24	H33	1.011786
C25	C26	1.411929

Solvation input


CPCM Dielectric	-0.08153164Eh
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	-1929.65410086	Eh
Nuclear Repulsion	2662.14576882	Eh
Electronic Energy	-4591.79986968	Eh
One Electron Energy	-7938.51516190	Eh
Two Electron Energy	3346.71529223	Eh
Potential Energy	-3853.32378311	Eh
Kinetic Energy	1923.66968225	Eh
Virial Ratio	2.00311094

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.85336	-2.32468	0.52868
y	7.03248	-7.21962	-0.18714
z	5.83482	-5.87367	-0.03885
μ [Debye]			1.42891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1929.65410086	Eh
Final Single Point Energy	-1929.72426733
CPCM Dielectric	-0.08153164	Eh
Nuclear Repulsion	2662.14576882	Eh

Report data

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