dimethametryn_CONF22_octanol

Title:	dimethametryn_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402844
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_CONF22_octanol
S	-1.695339	2.608288	-0.263384
N	1.759570	-0.949713	-0.444028
N	-0.411708	-1.588818	-0.247023
N	0.156597	0.707319	-0.388409
N	-2.602211	-2.176745	-0.048815
N	-2.102411	0.065495	-0.129606
C	3.703320	0.080729	0.703555
C	2.903202	-0.070764	-0.603173
C	2.894376	0.793559	1.779928
C	4.242732	-1.242812	1.233981
C	3.759749	-0.568651	-1.760744
C	0.472799	-0.599457	-0.357057
C	-1.684487	-1.207997	-0.139238
C	-1.130392	0.949846	-0.268260
C	-4.016348	-1.971307	0.167995
C	-4.400297	-1.925960	1.638075
C	-0.172541	3.547989	-0.470220
H	4.559591	0.718376	0.455501
H	2.514324	0.913611	-0.866484
H	3.509177	0.982197	2.662108
H	2.517643	1.757328	1.432762
H	2.039212	0.198438	2.106043
H	4.875487	-1.759072	0.510281
H	4.849579	-1.076998	2.126050
H	3.435959	-1.922467	1.519134
H	4.639993	0.062688	-1.887285
H	4.106306	-1.592292	-1.606580
H	3.196489	-0.547840	-2.694310
H	1.935979	-1.943254	-0.422665
H	-2.245671	-3.118014	0.001526
H	-4.317078	-1.050081	-0.328062
H	-4.544048	-2.784950	-0.331488
H	-3.911343	-1.098157	2.153731
H	-5.478123	-1.795371	1.744923
H	-4.125790	-2.852352	2.145237
H	-0.463876	4.597734	-0.479254
H	0.319188	3.316377	-1.412040
H	0.516151	3.384768	0.355532

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	1.752033
S1	C17	1.801314
N2	C8	1.451128
N2	H29	1.009307
N2	C12	1.336422
N3	C13	1.332895
N3	C12	1.331651
N4	C12	1.344853
N4	C14	1.315141
N5	H30	1.007791
N5	C13	1.337485
N5	C15	1.445336
N6	C14	1.321409
N6	C13	1.340349
C7	C8	1.539700
C7	H18	1.096050
C7	C9	1.523514
C7	C10	1.524493
C8	H19	1.090666
C8	C11	1.523658
C9	H21	1.091468
C9	H20	1.091699
C9	H22	1.091708
C10	H24	1.091579
C10	H25	1.092761
C10	H23	1.091167
C11	H27	1.091654
C11	H28	1.090523
C11	H26	1.090610
C15	C16	1.520069
C15	H32	1.090855
C15	H31	1.088654
C16	H33	1.090979
C16	H35	1.091224
C16	H34	1.090953
C17	H38	1.087568
C17	H36	1.089460
C17	H37	1.087413

Solvation input


CPCM Dielectric	-0.02063704Eh
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	-1103.93314785	Eh
Nuclear Repulsion	1392.27374282	Eh
Electronic Energy	-2496.20689067	Eh
One Electron Energy	-4273.27919159	Eh
Two Electron Energy	1777.07230092	Eh
Potential Energy	-2203.94311124	Eh
Kinetic Energy	1100.00996339	Eh
Virial Ratio	2.00356650
Dispersion correction	-0.016357515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.01932	-15.81787	1.20145
y	-5.06225	4.23509	-0.82715
z	6.40961	-6.43808	-0.02846
μ [Debye]			3.70831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.93314785	Eh
Final Single Point Energy	-1103.94950537
CPCM Dielectric	-0.02063704	Eh
Nuclear Repulsion	1392.27374282	Eh
Dispersion correction	-0.016357515	Eh

Report data

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