dimethametryn_CONF67_octanol

Title:	dimethametryn_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402829
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_CONF67_octanol
S	-2.476117	2.640755	-0.425940
N	1.874692	0.477385	0.443493
N	0.008059	-0.857606	0.510841
N	-0.141665	1.461776	0.042071
N	-1.906328	-2.087388	0.608358
N	-2.101150	0.144498	0.103340
C	3.196077	-1.355486	-0.569601
C	2.814500	-0.596050	0.715390
C	3.958341	-0.491452	-1.566439
C	3.967593	-2.631123	-0.251214
C	4.002381	-0.012975	1.466541
C	0.550806	0.339699	0.330291
C	-1.322710	-0.903479	0.397757
C	-1.438217	1.279587	-0.052489
C	-3.316401	-2.361850	0.444043
C	-3.700924	-2.716346	-0.982180
C	-1.308022	4.006238	-0.559379
H	2.252212	-1.656033	-1.036688
H	2.309561	-1.305729	1.374781
H	4.953292	-0.228426	-1.201002
H	4.093833	-1.024066	-2.509539
H	3.431373	0.436650	-1.796778
H	4.956866	-2.423484	0.161303
H	3.432785	-3.256006	0.467520
H	4.115283	-3.227107	-1.153610
H	4.505059	0.771047	0.896665
H	3.682463	0.419991	2.414990
H	4.740151	-0.782093	1.691831
H	2.239721	1.400762	0.266420
H	-1.285088	-2.865537	0.763591
H	-3.563711	-3.186813	1.112712
H	-3.886944	-1.499522	0.785611
H	-3.153157	-3.591755	-1.334166
H	-4.766260	-2.944725	-1.040972
H	-3.498821	-1.890385	-1.664955
H	-1.902096	4.891457	-0.783159
H	-0.596025	3.851903	-1.366497
H	-0.776127	4.172901	0.374403

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	1.751993
S1	C17	1.801887
N2	C12	1.335832
N2	C8	1.452388
N2	H29	1.008576
N3	C12	1.326918
N3	C13	1.336353
N4	C12	1.349683
N4	C14	1.312700
N5	C13	1.336639
N5	C15	1.445903
N5	H30	1.007746
N6	C13	1.338247
N6	C14	1.323703
C7	C8	1.540632
C7	C10	1.524420
C7	H18	1.095162
C7	C9	1.523577
C8	C11	1.521600
C8	H19	1.092430
C9	H20	1.092087
C9	H22	1.091845
C9	H21	1.091546
C10	H24	1.092281
C10	H23	1.091762
C10	H25	1.091480
C11	H26	1.091849
C11	H27	1.090579
C11	H28	1.089313
C15	H32	1.088943
C15	H31	1.090341
C15	C16	1.519091
C16	H35	1.090522
C16	H34	1.091125
C16	H33	1.091001
C17	H37	1.087290
C17	H36	1.089318
C17	H38	1.087491

Solvation input


CPCM Dielectric	-0.02058144Eh
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	-1103.93441587	Eh
Nuclear Repulsion	1377.31168280	Eh
Electronic Energy	-2481.24609868	Eh
One Electron Energy	-4243.32884854	Eh
Two Electron Energy	1762.08274986	Eh
Potential Energy	-2203.94427566	Eh
Kinetic Energy	1100.00985978	Eh
Virial Ratio	2.00356775
Dispersion correction	-0.015382117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.08574	-18.75154	1.33420
y	-12.62972	11.94911	-0.68061
z	-3.26747	3.42389	0.15643
μ [Debye]			3.82773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.93441587	Eh
Final Single Point Energy	-1103.94979799
CPCM Dielectric	-0.02058144	Eh
Nuclear Repulsion	1377.3116828	Eh
Dispersion correction	-0.015382117	Eh

Report data

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