dimethametryn_CONF52_gas

Title:	dimethametryn_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402853
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H21N5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
dimethametryn_CONF52_gas
S	-1.707172	2.454896	0.280248
N	1.697283	-0.991837	-0.732750
N	-0.468816	-1.672251	-0.563206
N	0.114145	0.606385	-0.267172
N	-2.660122	-2.275375	-0.402506
N	-2.141121	-0.066014	-0.071492
C	3.208028	0.254604	0.783866
C	2.807793	-0.062640	-0.669729
C	3.725293	-0.963950	1.538845
C	4.204591	1.406865	0.847753
C	3.943580	-0.618408	-1.517974
C	0.410842	-0.677886	-0.513009
C	-1.730934	-1.309142	-0.340964
C	-1.168626	0.826817	-0.058985
C	-4.060593	-2.080252	-0.109284
C	-4.379460	-2.096007	1.378523
C	-0.161940	3.378227	0.185703
H	2.290152	0.592247	1.274528
H	2.469074	0.873669	-1.121029
H	3.878973	-0.725559	2.592025
H	3.020214	-1.795440	1.498740
H	4.683199	-1.312987	1.147651
H	3.843793	2.278614	0.298382
H	4.369456	1.717704	1.879991
H	5.178502	1.134009	0.437032
H	3.625900	-0.737964	-2.553782
H	4.802271	0.050768	-1.512809
H	4.286218	-1.591251	-1.158747
H	1.881259	-1.969212	-0.885225
H	-2.307259	-3.206564	-0.537870
H	-4.377277	-1.133957	-0.546063
H	-4.612377	-2.868404	-0.624086
H	-3.866688	-1.281101	1.887360
H	-5.450934	-1.972408	1.540054
H	-4.077188	-3.036036	1.841344
H	-0.417972	4.418996	0.376980
H	0.288069	3.295920	-0.800171
H	0.550102	3.040508	0.934217

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	C14	1.748071
S1	C17	1.802560
N2	C8	1.449349
N2	H29	1.006160
N2	C12	1.342305
N3	C13	1.331984
N3	C12	1.328563
N4	C12	1.340827
N4	C14	1.318117
N5	C13	1.341933
N5	H30	1.004962
N5	C15	1.444081
N6	C14	1.320246
N6	C13	1.336501
C7	C8	1.540704
C7	C10	1.524770
C7	H18	1.094188
C7	C9	1.523952
C8	H19	1.093196
C8	C11	1.522633
C9	H20	1.090704
C9	H21	1.090926
C9	H22	1.091991
C10	H24	1.090558
C10	H23	1.091755
C10	H25	1.091625
C11	H28	1.092185
C11	H26	1.090006
C11	H27	1.088657
C15	C16	1.521675
C15	H32	1.091178
C15	H31	1.089284
C16	H33	1.089000
C16	H35	1.090516
C16	H34	1.090608
C17	H38	1.086891
C17	H36	1.088733
C17	H37	1.086844

Total SCF energy

	Value	Units
Total Energy	-1103.90799689	Eh
Nuclear Repulsion	1392.79375273	Eh
Electronic Energy	-2496.70174962	Eh
One Electron Energy	-4273.68497125	Eh
Two Electron Energy	1776.98322163	Eh
Potential Energy	-2203.96645451	Eh
Kinetic Energy	1100.05845762	Eh
Virial Ratio	2.00349940
Dispersion correction	-0.016313341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.94822	-18.20174	0.74649
y	-3.25243	2.70625	-0.54618
z	5.21141	-5.30219	-0.09078
μ [Debye]			2.36237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.90799689	Eh
Final Single Point Energy	-1103.92431023
Nuclear Repulsion	1392.79375273	Eh
Dispersion correction	-0.016313341	Eh

Report data

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