/Principal_dataset/3e 3e-f_water

Title:	/Principal_dataset/3e 3e-f_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328815
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_water
S	4.184238	-4.114738	-2.098896
S	-5.746648	-1.530325	-1.418658
C	1.263515	4.262210	2.625553
N	1.056835	-0.326794	-1.918100
N	-1.963749	-3.259233	1.208929
O	0.951405	-3.576492	1.541674
O	-1.430812	0.761603	-1.272650
C	-0.152677	-1.069594	0.708150
C	1.870402	2.060975	1.563894
C	1.536251	0.800279	1.082590
C	0.913149	2.895987	2.125377
C	0.230247	0.337351	1.142090
C	-0.395704	2.418317	2.201610
C	-0.729715	1.164986	1.722750
C	-1.528250	-1.175649	0.090444
C	-2.041277	-0.216295	-0.808204
C	-2.335481	-2.253291	0.419258
N	-3.364116	-0.381697	-1.212213
N	-3.613087	-2.323057	-0.070157
C	-4.177522	-1.398039	-0.878211
N	2.438179	-2.146912	-1.843891
C	2.956692	-3.287140	-1.336817
C	1.437242	-1.413053	-1.258978
N	2.395741	-3.692990	-0.183270
C	0.911517	-1.824328	-0.045249
C	1.377488	-3.038820	0.503986
H	2.826444	-1.827746	-2.722696
H	-4.189389	-3.116934	0.177690
H	1.450107	-0.123735	-2.823325
H	0.230514	0.195679	-1.617951
H	-0.985069	-3.385715	1.456346
H	-2.593298	-4.031502	1.364944
H	2.733932	-4.554864	0.224788
H	-3.731013	0.320618	-1.841274
H	-0.223770	-1.607735	1.658727
H	2.900197	2.397988	1.499249
H	2.314610	0.174576	0.661009
H	-1.165993	3.042337	2.644515
H	-1.757305	0.823995	1.796700
H	2.342155	4.425944	2.603471
H	0.915372	4.411066	3.651088
H	0.793916	5.038025	2.013319

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	1.665098
S2	C20	1.664854
C3	H42	1.094186
C3	H40	1.091220
C3	H41	1.093199
C3	C11	1.496495
N4	H29	1.007635
N4	C23	1.326314
N4	H30	1.022680
N5	C17	1.331797
N5	H31	1.017363
N5	H32	1.008500
O6	C26	1.243959
O7	C16	1.242844
C8	C12	1.521325
C8	H35	1.094645
C8	C15	1.511625
C8	C25	1.506566
C9	C11	1.388827
C9	C10	1.390203
C9	H36	1.085465
C10	H37	1.084010
C10	C12	1.386899
C11	C13	1.395377
C12	C14	1.394157
C13	C14	1.382646
C13	H38	1.085777
C14	H39	1.085212
C15	C17	1.386020
C15	C16	1.411072
C16	N18	1.393013
C17	N19	1.369917
N18	H34	1.011720
N18	C20	1.343926
N19	C20	1.351738
N19	H28	1.011826
N21	H27	1.012381
N21	C23	1.372059
N21	C22	1.351333
C22	N24	1.345381
C23	C25	1.385161
N24	C26	1.391797
N24	H33	1.011786
C25	C26	1.412012

Solvation input


CPCM Dielectric	-0.06994153Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
C	1.8500
N	1.8900
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1893.75716399	Eh
Nuclear Repulsion	2653.22564307	Eh
Electronic Energy	-4546.98280706	Eh
One Electron Energy	-7869.85034571	Eh
Two Electron Energy	3322.86753866	Eh
Potential Energy	-3781.36733277	Eh
Kinetic Energy	1887.61016877	Eh
Virial Ratio	2.00325650

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.05191	-5.24295	-0.19105
y	18.12725	-17.98540	0.14185
z	11.53881	-11.32124	0.21757
μ [Debye]			0.81954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1893.75716399	Eh
Final Single Point Energy	-1893.817753
CPCM Dielectric	-0.06994153	Eh
Nuclear Repulsion	2653.22564307	Eh

Report data

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