prometryne_CONF3_water

Title:	prometryne_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402696
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_CONF3_water
S	3.321788	-1.489078	0.069681
N	-1.492475	-1.981810	-0.148744
N	0.167435	2.301653	-0.171695
N	-0.732075	0.187446	-0.106049
N	1.613219	0.546223	-0.055670
N	0.756587	-1.656781	-0.027172
C	-2.903468	-1.639775	-0.104390
C	-1.102638	3.004599	-0.111719
C	-3.437188	-1.680190	1.321581
C	-3.675387	-2.579754	-1.016191
C	-1.095310	4.154482	-1.106040
C	-1.393615	3.491006	1.301834
C	-0.473942	-1.119027	-0.086105
C	0.336732	0.978474	-0.104487
C	1.730357	-0.763549	-0.011792
C	4.430250	-0.069898	0.075090
H	-3.001663	-0.624768	-0.486554
H	-1.875392	2.295778	-0.404219
H	-1.253747	-2.958389	-0.059873
H	1.004876	2.861298	-0.107031
H	-3.370243	-2.688420	1.734725
H	-4.484231	-1.376086	1.348158
H	-2.877156	-1.008995	1.973347
H	-3.332875	-2.504062	-2.048171
H	-3.567735	-3.618559	-0.696442
H	-4.737889	-2.337366	-0.997298
H	-0.300168	4.868402	-0.880571
H	-0.954333	3.798343	-2.126653
H	-2.042661	4.692104	-1.066808
H	-1.410017	2.662229	2.010390
H	-2.363795	3.987190	1.344110
H	-0.637316	4.205474	1.632484
H	4.275620	0.561028	0.946453
H	4.335361	0.520544	-0.832297
H	5.438801	-0.478724	0.118439

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	1.750909
S1	C16	1.800775
N2	C7	1.452534
N2	H19	1.009255
N2	C13	1.336311
N3	C8	1.452865
N3	H20	1.009302
N3	C14	1.335658
N4	C13	1.331879
N4	C14	1.329690
N5	C14	1.348571
N5	C15	1.315731
N6	C15	1.321487
N6	C13	1.344193
C7	H17	1.089004
C7	C9	1.523116
C7	C10	1.520132
C8	C11	1.520184
C8	H18	1.088638
C8	C12	1.522955
C9	H21	1.091649
C9	H23	1.090384
C9	H22	1.090635
C10	H25	1.092220
C10	H26	1.089963
C10	H24	1.089966
C11	H27	1.092140
C11	H28	1.090119
C11	H29	1.089977
C12	H31	1.090521
C12	H30	1.090501
C12	H32	1.091688
C16	H35	1.089125
C16	H34	1.086728
C16	H33	1.086854

Solvation input


CPCM Dielectric	-0.02395156Eh
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	-1064.60901430	Eh
Nuclear Repulsion	1251.46663368	Eh
Electronic Energy	-2316.07564798	Eh
One Electron Energy	-3939.77615341	Eh
Two Electron Energy	1623.70050542	Eh
Potential Energy	-2125.52753261	Eh
Kinetic Energy	1060.91851831	Eh
Virial Ratio	2.00347859
Dispersion correction	-0.013238169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.82732	18.68135	-1.14597
y	11.94479	-10.57610	1.36869
z	1.42822	-1.35569	0.07254
μ [Debye]			4.54110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.6090143	Eh
Final Single Point Energy	-1064.62225247
CPCM Dielectric	-0.02395156	Eh
Nuclear Repulsion	1251.46663368	Eh
Dispersion correction	-0.013238169	Eh

Report data

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