ametryn_CONF16_gas

Title:	ametryn_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/299044
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H17N5S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

32
ametryn_CONF16_gas
S	0.402482	3.125630	-0.500928
N	-2.437601	-0.813480	-0.546194
N	1.931547	-1.439452	0.642849
N	-0.256747	-1.180121	0.068214
N	-1.042563	0.985492	-0.491943
N	1.223617	0.672656	0.093617
C	-2.846571	-2.186025	-0.325851
C	-4.065806	-2.481514	-1.187453
C	-3.115189	-2.467278	1.148716
C	-1.207609	-0.332467	-0.310795
C	0.938852	-0.624009	0.252297
C	3.310024	-1.034494	0.784091
C	0.185904	1.405876	-0.269979
C	4.063409	-0.967481	-0.536504
C	2.152731	3.329650	-0.120649
H	-2.022569	-2.822945	-0.653023
H	-3.136344	-0.121194	-0.759728
H	-4.916592	-1.858647	-0.900720
H	-3.857971	-2.309623	-2.243562
H	-4.372334	-3.520297	-1.069511
H	-3.932485	-1.848296	1.523369
H	-2.228502	-2.264348	1.747607
H	-3.390491	-3.512331	1.299283
H	3.337867	-0.063691	1.277515
H	3.789989	-1.745542	1.458258
H	1.697332	-2.416146	0.679833
H	4.061100	-1.931576	-1.045798
H	3.610201	-0.230378	-1.198038
H	5.102215	-0.679508	-0.370781
H	2.776490	2.751164	-0.796202
H	2.372822	3.043466	0.903876
H	2.369844	4.387943	-0.251069

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	1.802667
S1	C13	1.748656
N2	C7	1.449030
N2	C10	1.341516
N2	H17	1.006528
N3	C12	1.443655
N3	C11	1.342729
N3	H26	1.005065
N4	C11	1.331392
N4	C10	1.329024
N5	C10	1.340549
N5	C13	1.317240
N6	C11	1.337016
N6	C13	1.321613
C7	C9	1.524994
C7	C8	1.521909
C7	H16	1.091645
C8	H18	1.092710
C8	H19	1.090004
C8	H20	1.089468
C9	H21	1.091548
C9	H23	1.091145
C9	H22	1.089066
C12	C14	1.521858
C12	H25	1.091081
C12	H24	1.089358
C14	H29	1.090647
C14	H27	1.090351
C14	H28	1.089195
C15	H32	1.088178
C15	H30	1.086321
C15	H31	1.086275

Total SCF energy

	Value	Units
Total Energy	-1025.27413359	Eh
Nuclear Repulsion	1137.93238932	Eh
Electronic Energy	-2163.20652291	Eh
One Electron Energy	-3660.25755977	Eh
Two Electron Energy	1497.05103686	Eh
Potential Energy	-2047.12407639	Eh
Kinetic Energy	1021.84994280	Eh
Virial Ratio	2.00335097
Dispersion correction	-0.012088872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23736	-0.78563	0.45174
y	-14.00665	12.96313	-1.04352
z	1.50040	-1.26994	0.23046
μ [Debye]			2.94904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1025.27413359	Eh
Nuclear Repulsion	1137.93238932	Eh
Dispersion correction	-0.012088872	Eh

Report data

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