bentazon_CONF2_octanol

Title:	bentazon_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375973
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H12N2O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
bentazon_CONF2_octanol
S	-0.867358	-1.340787	-0.191232
O	-0.632128	-1.485311	-1.609571
O	-1.895444	-2.131948	0.438535
O	-0.275232	2.364503	-0.109048
N	-1.120410	0.283244	0.148743
N	0.518575	-1.546546	0.677276
C	-2.536701	0.736413	0.236960
C	-0.069977	1.173890	-0.011345
C	1.304145	0.622639	0.005273
C	1.578915	-0.696371	0.375718
C	-3.046416	1.322210	-1.070528
C	-2.755459	1.638874	1.440353
C	2.368961	1.475002	-0.291579
C	2.891528	-1.143647	0.474745
C	3.673062	1.031815	-0.206507
C	3.929871	-0.277901	0.188498
H	-3.108220	-0.169296	0.432906
H	0.735884	-2.512868	0.909947
H	-4.119726	1.494643	-0.984516
H	-2.576045	2.271557	-1.318120
H	-2.893270	0.632816	-1.901806
H	-3.829074	1.745510	1.597319
H	-2.340039	2.635303	1.310637
H	-2.334995	1.197541	2.344093
H	2.164383	2.495485	-0.585699
H	3.089736	-2.167441	0.767316
H	4.489230	1.700961	-0.441626
H	4.949793	-0.631533	0.263797

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	N5	1.678420
S1	O2	1.444959
S1	O3	1.442048
S1	N6	1.648470
O4	C8	1.212120
N5	C7	1.489639
N5	C8	1.386466
N6	H18	1.017417
N6	C10	1.392141
C7	H17	1.088732
C7	C11	1.520688
C7	C12	1.520015
C8	C9	1.480664
C9	C13	1.395879
C9	C10	1.397324
C10	C14	1.390257
C11	H20	1.088031
C11	H19	1.090470
C11	H21	1.090752
C12	H24	1.090097
C12	H23	1.087323
C12	H22	1.090256
C13	C15	1.379975
C13	H25	1.081547
C14	C16	1.381886
C14	H26	1.083069
C15	C16	1.391882
C15	H27	1.081280
C16	H28	1.082112

Solvation input


CPCM Dielectric	-0.02686636Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1121.76720868	Eh
Nuclear Repulsion	1335.98150462	Eh
Electronic Energy	-2457.74871330	Eh
One Electron Energy	-4188.70546029	Eh
Two Electron Energy	1730.95674699	Eh
Potential Energy	-2239.53869843	Eh
Kinetic Energy	1117.77148975	Eh
Virial Ratio	2.00357472
Dispersion correction	-0.013739655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.49327	6.92925	1.43598
y	8.22972	-8.90305	-0.67332
z	2.18646	-1.13187	1.05460
μ [Debye]			4.84116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1121.76720868	Eh
Final Single Point Energy	-1121.78094834
CPCM Dielectric	-0.02686636	Eh
Nuclear Repulsion	1335.98150462	Eh
Dispersion correction	-0.013739655	Eh

Report data

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