dimethametryn_CONF33_octanol

Title:	dimethametryn_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402841
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_CONF33_octanol
S	-1.720734	2.507900	-0.232206
N	1.695782	-1.085768	-0.220313
N	-0.471789	-1.685168	0.120715
N	0.110238	0.585496	-0.227753
N	-2.654156	-2.219568	0.498228
N	-2.148658	-0.010795	0.124967
C	3.790639	-0.163208	0.678150
C	2.829454	-0.229452	-0.520922
C	5.014962	0.692076	0.365246
C	3.088107	0.366707	1.923303
C	3.498099	-0.723280	-1.798961
C	0.415828	-0.719306	-0.110252
C	-1.737243	-1.281948	0.237751
C	-1.171641	0.849712	-0.100255
C	-4.076561	-1.987380	0.614626
C	-4.815703	-2.057360	-0.711586
C	-0.188714	3.409711	-0.524874
H	4.134764	-1.184980	0.885000
H	2.434386	0.772456	-0.696743
H	4.726797	1.696813	0.044976
H	5.642242	0.800520	1.251741
H	5.640043	0.260141	-0.416269
H	2.252321	-0.262373	2.229453
H	3.780334	0.410549	2.766141
H	2.704639	1.377366	1.761712
H	4.273029	-0.037080	-2.138032
H	3.960483	-1.702912	-1.654329
H	2.767287	-0.810902	-2.603682
H	1.875262	-2.075074	-0.127547
H	-2.322462	-3.170735	0.522079
H	-4.470263	-2.739896	1.298824
H	-4.239201	-1.018814	1.085495
H	-4.685570	-3.030842	-1.187274
H	-5.884703	-1.903821	-0.556289
H	-4.465690	-1.290668	-1.403946
H	0.497459	3.323635	0.315353
H	-0.470706	4.456352	-0.638460
H	0.303548	3.080851	-1.437552

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	1.801667
S1	C14	1.751714
N2	H29	1.009725
N2	C8	1.452190
N2	C12	1.335923
N3	C13	1.333288
N3	C12	1.331953
N4	C14	1.315021
N4	C12	1.345251
N5	C13	1.337052
N5	H30	1.007625
N5	C15	1.445924
N6	C13	1.340825
N6	C14	1.321272
C7	H18	1.097828
C7	C8	1.538193
C7	C9	1.525905
C7	C10	1.524719
C8	C11	1.524577
C8	H19	1.091243
C9	H21	1.091382
C9	H22	1.089982
C9	H20	1.093210
C10	H24	1.091548
C10	H25	1.092973
C10	H23	1.089958
C11	H26	1.089200
C11	H27	1.092884
C11	H28	1.090569
C15	H31	1.090600
C15	C16	1.519890
C15	H32	1.089169
C16	H33	1.091275
C16	H34	1.091079
C16	H35	1.090728
C17	H36	1.088221
C17	H38	1.087866
C17	H37	1.089898

Solvation input


CPCM Dielectric	-0.02067573Eh
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	-1103.93307605	Eh
Nuclear Repulsion	1384.75923448	Eh
Electronic Energy	-2488.69231053	Eh
One Electron Energy	-4258.26911494	Eh
Two Electron Energy	1769.57680442	Eh
Potential Energy	-2203.93559754	Eh
Kinetic Energy	1100.00252149	Eh
Virial Ratio	2.00357322
Dispersion correction	-0.015946590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.75341	-16.58721	1.16620
y	-2.44346	1.53547	-0.90800
z	-0.38716	0.29387	-0.09329
μ [Debye]			3.76425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.93307605	Eh
Final Single Point Energy	-1103.94902264
CPCM Dielectric	-0.02067573	Eh
Nuclear Repulsion	1384.75923448	Eh
Dispersion correction	-0.015946590	Eh

Report data

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