ametryn_CONF4_octanol

Title:	ametryn_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402993
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H17N5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
ametryn_CONF4_octanol
S	0.898803	3.102885	-0.038613
N	-2.307277	-0.642159	0.071322
N	2.143407	-1.602616	-0.359691
N	-0.079527	-1.174573	-0.144930
N	-0.813205	1.073637	0.012498
N	1.492987	0.597462	-0.179862
C	-2.804628	-2.005601	0.061341
C	-3.708665	-2.227964	-1.143389
C	-3.521178	-2.315855	1.368363
C	-1.031791	-0.258501	-0.025857
C	1.167016	-0.699761	-0.220680
C	3.562302	-1.327498	-0.361097
C	0.453576	1.408973	-0.067508
C	4.228326	-1.653903	0.965122
C	-0.696161	3.927309	0.110606
H	-1.936169	-2.656691	-0.026976
H	-2.984697	0.100943	0.160528
H	-4.582608	-1.573281	-1.108843
H	-3.178033	-2.034914	-2.076552
H	-4.067900	-3.257604	-1.169548
H	-4.383576	-1.661004	1.512029
H	-2.855375	-2.191621	2.223289
H	-3.883223	-3.344838	1.372998
H	4.021691	-1.912135	-1.160458
H	3.709387	-0.279537	-0.612052
H	1.852476	-2.567902	-0.338868
H	4.098359	-2.705570	1.226319
H	5.299890	-1.457250	0.908898
H	3.819034	-1.049968	1.775907
H	-1.205333	3.655444	1.032274
H	-1.339200	3.717620	-0.740849
H	-0.484654	4.995837	0.132297

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	1.801625
S1	C13	1.751685
N2	H17	1.009483
N2	C10	1.335478
N2	C7	1.451355
N3	H26	1.008391
N3	C12	1.445322
N3	C11	1.337090
N4	C11	1.336059
N4	C10	1.326715
N5	C10	1.350497
N5	C13	1.312854
N6	C13	1.323461
N6	C11	1.338174
C7	C9	1.522501
C7	H16	1.089008
C7	C8	1.522532
C8	H19	1.090702
C8	H20	1.090822
C8	H18	1.092511
C9	H21	1.092337
C9	H22	1.090700
C9	H23	1.090827
C12	H24	1.091704
C12	C14	1.519534
C12	H25	1.087582
C14	H28	1.090909
C14	H27	1.091384
C14	H29	1.090701
C15	H32	1.089476
C15	H30	1.087492
C15	H31	1.087403

Solvation input


CPCM Dielectric	-0.02017576Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1025.29894361	Eh
Nuclear Repulsion	1125.65907846	Eh
Electronic Energy	-2150.95802207	Eh
One Electron Energy	-3636.36362762	Eh
Two Electron Energy	1485.40560556	Eh
Potential Energy	-2047.10497574	Eh
Kinetic Energy	1021.80603213	Eh
Virial Ratio	2.00341837
Dispersion correction	-0.011238592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.51917	6.51288	-1.00629
y	-13.35595	12.18736	-1.16859
z	2.79425	-2.67744	0.11681
μ [Debye]			3.93106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1025.29894361	Eh
Final Single Point Energy	-1025.3101822
CPCM Dielectric	-0.02017576	Eh
Nuclear Repulsion	1125.65907846	Eh
Dispersion correction	-0.011238592	Eh

Report data

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