dimethametryn_CONF68_octanol

Title:	dimethametryn_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402828
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_CONF68_octanol
S	-1.239264	2.696072	-0.019687
N	1.815297	-1.057277	-0.617066
N	-0.391823	-1.592499	-0.435011
N	0.320703	0.664818	-0.326271
N	-2.615566	-2.056404	-0.250961
N	-1.975783	0.145547	-0.134562
C	3.450627	0.084399	0.849028
C	2.993411	-0.207319	-0.593032
C	3.879613	-1.168165	1.603779
C	4.545338	1.144078	0.883395
C	4.062142	-0.848231	-1.465692
C	0.552235	-0.650348	-0.453106
C	-1.635505	-1.147871	-0.271839
C	-0.955206	0.974197	-0.177987
C	-4.014114	-1.771729	-0.012291
C	-4.369574	-1.648467	1.459489
C	-3.028541	2.786840	0.167643
H	2.579013	0.504646	1.362258
H	2.715160	0.747023	-1.045591
H	4.793152	-1.602344	1.191819
H	4.080237	-0.934082	2.650885
H	3.108103	-1.940609	1.592333
H	4.745970	1.456722	1.909655
H	5.487295	0.778998	0.469079
H	4.259498	2.036750	0.322292
H	4.340747	-1.843187	-1.112563
H	3.709283	-0.947704	-2.492936
H	4.965649	-0.240130	-1.489357
H	1.951350	-2.055211	-0.674534
H	-2.326674	-3.020221	-0.309938
H	-4.290645	-0.861150	-0.543426
H	-4.584413	-2.583302	-0.465102
H	-5.438799	-1.464115	1.574837
H	-4.129624	-2.562926	2.003998
H	-3.836834	-0.821772	1.930245
H	-3.270292	3.844914	0.256607
H	-3.365208	2.276025	1.066207
H	-3.544842	2.383619	-0.700085

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	C17	1.801345
S1	C14	1.752313
N2	C12	1.337086
N2	H29	1.008804
N2	C8	1.452914
N3	C12	1.333875
N3	C13	1.330813
N4	C12	1.341401
N4	C14	1.321229
N5	C15	1.447045
N5	C13	1.336558
N5	H30	1.007909
N6	C14	1.315342
N6	C13	1.344457
C7	C10	1.523973
C7	H18	1.095319
C7	C8	1.540676
C7	C9	1.524006
C8	H19	1.092246
C8	C11	1.521345
C9	H21	1.091547
C9	H22	1.091801
C9	H20	1.092143
C10	H23	1.091425
C10	H25	1.092430
C10	H24	1.091890
C11	H28	1.089345
C11	H26	1.091906
C11	H27	1.090704
C15	H31	1.089829
C15	C16	1.519106
C15	H32	1.090380
C16	H34	1.091009
C16	H33	1.091115
C16	H35	1.090343
C17	H36	1.088981
C17	H37	1.087057
C17	H38	1.087247

Solvation input


CPCM Dielectric	-0.02038332Eh
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	-1103.93380824	Eh
Nuclear Repulsion	1381.72201284	Eh
Electronic Energy	-2485.65582108	Eh
One Electron Energy	-4252.30038937	Eh
Two Electron Energy	1766.64456830	Eh
Potential Energy	-2203.93736448	Eh
Kinetic Energy	1100.00355624	Eh
Virial Ratio	2.00357294
Dispersion correction	-0.015856472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.36403	-11.92044	-0.55642
y	-6.17753	4.92176	-1.25578
z	6.55247	-6.44508	0.10739
μ [Debye]			3.50188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.93380824	Eh
Final Single Point Energy	-1103.94966471
CPCM Dielectric	-0.02038332	Eh
Nuclear Repulsion	1381.72201284	Eh
Dispersion correction	-0.015856472	Eh

Report data

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