prometryne_CONF7_water

Title:	prometryne_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402694
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19N5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
prometryne_CONF7_water
S	3.554705	-0.841048	-0.036221
N	-1.252434	-1.929674	-0.178912
N	0.022561	2.479530	-0.301369
N	-0.683450	0.296291	-0.202886
N	1.620257	0.859920	-0.164523
N	0.961647	-1.408840	-0.090956
C	-2.686948	-1.704961	-0.121671
C	-1.312962	3.046272	-0.206240
C	-3.172601	-1.549362	1.313353
C	-3.393087	-2.850671	-0.826594
C	-1.325384	4.396733	-0.902529
C	-1.773287	3.163581	1.241076
C	-0.314185	-0.979584	-0.151371
C	0.315366	1.177769	-0.214512
C	1.851499	-0.440391	-0.101434
C	3.551694	-2.640691	0.059555
H	-2.895347	-0.782854	-0.663646
H	-1.990813	2.377625	-0.736562
H	-0.927742	-2.877803	-0.061454
H	0.801131	3.115891	-0.216324
H	-4.242550	-1.338247	1.333840
H	-2.661976	-0.729917	1.820337
H	-3.000290	-2.463071	1.885258
H	-3.185528	-3.804580	-0.336539
H	-4.471705	-2.697094	-0.806664
H	-3.085646	-2.929440	-1.869551
H	-1.056588	4.308424	-1.955315
H	-2.319830	4.838787	-0.847553
H	-0.627726	5.091815	-0.429914
H	-1.755260	2.197204	1.745684
H	-2.794415	3.544128	1.287812
H	-1.133666	3.850373	1.798846
H	3.105347	-3.091008	-0.823147
H	3.045519	-2.994939	0.954026
H	4.597737	-2.938802	0.111577

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	1.750911
S1	C16	1.802192
N2	C13	1.335568
N2	H19	1.009044
N2	C7	1.453136
N3	C14	1.337109
N3	H20	1.009138
N3	C8	1.453915
N4	C14	1.332206
N4	C13	1.329236
N5	C15	1.322219
N5	C14	1.343974
N6	C15	1.315234
N6	C13	1.347464
C7	H17	1.089701
C7	C9	1.522946
C7	C10	1.519276
C8	C12	1.523281
C8	C11	1.519446
C8	H18	1.089868
C9	H23	1.091618
C9	H21	1.090770
C9	H22	1.090532
C10	H24	1.092326
C10	H25	1.089679
C10	H26	1.090176
C11	H28	1.089659
C11	H29	1.092351
C11	H27	1.090141
C12	H30	1.090339
C12	H31	1.090735
C12	H32	1.091744
C16	H35	1.088936
C16	H34	1.087098
C16	H33	1.086818

Solvation input


CPCM Dielectric	-0.02370475Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1064.60952157	Eh
Nuclear Repulsion	1256.24396347	Eh
Electronic Energy	-2320.85348504	Eh
One Electron Energy	-3949.31333822	Eh
Two Electron Energy	1628.45985318	Eh
Potential Energy	-2125.52541054	Eh
Kinetic Energy	1060.91588897	Eh
Virial Ratio	2.00348155
Dispersion correction	-0.013582758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.12775	21.38549	-1.74226
y	2.58580	-2.99475	-0.40896
z	2.86527	-2.68522	0.18005
μ [Debye]			4.57180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.60952157	Eh
Final Single Point Energy	-1064.62310433
CPCM Dielectric	-0.02370475	Eh
Nuclear Repulsion	1256.24396347	Eh
Dispersion correction	-0.013582758	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License