/Principal_dataset/3f 3f-f_water

Title:	/Principal_dataset/3f 3f-f_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328780
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C16H16N6O3S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

43
/Principal_dataset/3f 3f-f_water
S	4.139187	-4.320371	-1.838901
S	-5.536069	-1.605113	-1.951541
H	1.093416	3.994081	2.294775
N	1.009716	-0.536511	-2.022024
N	-1.910118	-3.271863	0.920555
O	1.001280	-3.358017	1.795940
O	-1.365993	0.881331	-1.324934
C	-0.174457	-0.998769	0.674316
C	1.775973	2.247407	1.248840
C	1.439835	0.966811	0.824640
C	0.852090	2.992037	1.958208
C	0.196426	0.414353	1.083111
C	-0.393466	2.455323	2.258947
C	-0.716229	1.172097	1.836185
C	-1.479235	-1.129736	-0.081982
C	-1.966253	-0.147297	-0.965756
C	-2.256116	-2.254530	0.134026
N	-3.240496	-0.354930	-1.490848
N	-3.479131	-2.365527	-0.472627
C	-4.023317	-1.426620	-1.278010
N	2.405073	-2.325952	-1.763838
C	2.942820	-3.397685	-1.139899
C	1.420507	-1.526574	-1.240100
N	2.427311	-3.654133	0.075892
C	0.932387	-1.790178	0.028729
C	1.415608	-2.933509	0.703917
H	2.763797	-2.118129	-2.687308
H	-4.036150	-3.193132	-0.303782
H	1.403438	-0.420849	-2.942274
H	0.268586	0.099232	-1.729065
H	-0.989582	-3.322847	1.341764
H	-2.520762	-4.067996	1.017645
H	2.779859	-4.462858	0.571096
H	-3.591711	0.361835	-2.112324
H	-0.348118	-1.501402	1.631642
H	2.755933	2.651637	1.023939
H	2.174287	0.384835	0.281475
H	-1.103216	3.037196	2.831405
O	-1.896054	0.572660	2.129074
C	-2.850248	1.305663	2.874900
H	-3.711926	0.649517	2.986125
H	-3.152353	2.214020	2.346156
H	-2.464989	1.568863	3.864088

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	1.664706
S2	C20	1.665510
H3	C11	1.084254
N4	H29	1.007599
N4	H30	1.019445
N4	C23	1.326793
N5	H31	1.013609
N5	C17	1.331656
N5	H32	1.008038
O6	C26	1.242734
O7	C16	1.243944
C8	H35	1.095112
C8	C12	1.517096
C8	C25	1.506059
C8	C15	1.513798
C9	H36	1.083653
C9	C11	1.382475
C9	C10	1.390274
C10	H37	1.083118
C10	C12	1.384949
C11	C13	1.389214
C12	C14	1.405075
C13	C14	1.389091
C13	H38	1.081679
C14	O39	1.355395
C15	C16	1.408343
C15	C17	1.383967
C16	N18	1.393746
C17	N19	1.369713
N18	C20	1.344109
N18	H34	1.011601
N19	C20	1.351416
N19	H28	1.011785
N21	H27	1.012260
N21	C23	1.372107
N21	C22	1.351696
C22	N24	1.345237
C23	C25	1.384802
N24	H33	1.011708
N24	C26	1.391854
C25	C26	1.413006
O39	C40	1.415640
C40	H42	1.093595
C40	H43	1.093705
C40	H41	1.088755

Solvation input


CPCM Dielectric	-0.06671626Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
H	1.2000
N	1.8900
O	1.5200
C	1.8500

Total SCF energy

	Value	Units
Total Energy	-1968.67170743	Eh
Nuclear Repulsion	2942.65899350	Eh
Electronic Energy	-4911.33070093	Eh
One Electron Energy	-8549.26236604	Eh
Two Electron Energy	3637.93166511	Eh
Potential Energy	-3933.62307725	Eh
Kinetic Energy	1964.95136983	Eh
Virial Ratio	2.00189335

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.07964	1.39238	-0.68726
y	12.86905	-12.66733	0.20172
z	10.96589	-10.64804	0.31785
μ [Debye]			1.99178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.67170743	Eh
Final Single Point Energy	-1968.98219475
CPCM Dielectric	-0.06671626	Eh
Nuclear Repulsion	2942.6589935	Eh

Report data

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