dimethametryn_CONF35_gas

Title:	dimethametryn_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402856
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_CONF35_gas
S	-1.680661	2.486905	-0.083841
N	1.714992	-1.101088	-0.459142
N	-0.467774	-1.723782	-0.339509
N	0.136114	0.566899	-0.294197
N	-2.674489	-2.281049	-0.234175
N	-2.138613	-0.052650	-0.156120
C	3.655849	-0.238507	0.791135
C	2.854960	-0.210544	-0.523190
C	4.861052	0.696016	0.732241
C	2.775248	0.122074	1.983205
C	3.693996	-0.566991	-1.746501
C	0.425740	-0.740361	-0.361844
C	-1.734173	-1.323379	-0.240227
C	-1.151977	0.824309	-0.193666
C	-4.083687	-2.035309	-0.035885
C	-4.468949	-1.845014	1.423815
C	-0.110666	3.371404	-0.126822
H	4.027668	-1.262066	0.934090
H	2.451579	0.795589	-0.653082
H	5.377595	0.716423	1.692375
H	5.591888	0.395754	-0.017869
H	4.552452	1.719941	0.507544
H	2.351106	1.121377	1.867473
H	1.946721	-0.573033	2.110125
H	3.355204	0.112289	2.907050
H	4.164751	-1.547339	-1.636323
H	3.070679	-0.590766	-2.639775
H	4.486643	0.159225	-1.917850
H	1.876668	-2.094073	-0.504977
H	-2.330129	-3.225047	-0.222087
H	-4.366304	-1.154769	-0.611251
H	-4.623445	-2.881463	-0.463949
H	-5.544476	-1.691117	1.518179
H	-4.201849	-2.715662	2.023751
H	-3.966980	-0.972904	1.840115
H	0.420516	3.193148	-1.057522
H	0.524648	3.091331	0.708960
H	-0.355773	4.428932	-0.051467

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	1.802518
S1	C14	1.748083
N2	H29	1.007104
N2	C8	1.447998
N2	C12	1.342297
N3	C13	1.331896
N3	C12	1.328903
N4	C14	1.317401
N4	C12	1.340667
N5	H30	1.004919
N5	C13	1.342149
N5	C15	1.444142
N6	C14	1.320575
N6	C13	1.336188
C7	H18	1.098344
C7	C8	1.539368
C7	C9	1.526210
C7	C10	1.525289
C8	C11	1.525623
C8	H19	1.091738
C9	H20	1.090454
C9	H22	1.092769
C9	H21	1.089469
C10	H25	1.090841
C10	H23	1.091740
C10	H24	1.088917
C11	H26	1.093084
C11	H27	1.089508
C11	H28	1.088595
C15	H31	1.089160
C15	C16	1.521632
C15	H32	1.091125
C16	H34	1.090547
C16	H33	1.090572
C16	H35	1.088969
C17	H37	1.086552
C17	H38	1.088173
C17	H36	1.086339

Total SCF energy

	Value	Units
Total Energy	-1103.90753095	Eh
Nuclear Repulsion	1393.39238974	Eh
Electronic Energy	-2497.29992069	Eh
One Electron Energy	-4274.91598886	Eh
Two Electron Energy	1777.61606817	Eh
Potential Energy	-2203.97216799	Eh
Kinetic Energy	1100.06463704	Eh
Virial Ratio	2.00349333
Dispersion correction	-0.016327199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.85200	-17.05962	0.79238
y	-2.04215	1.44464	-0.59751
z	5.67642	-5.67384	0.00258
μ [Debye]			2.52252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.90753095	Eh
Final Single Point Energy	-1103.92385815
Nuclear Repulsion	1393.39238974	Eh
Dispersion correction	-0.016327199	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License