triasulfuron_CONF7_octanol

Title:	triasulfuron_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428791
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triasulfuron_CONF7_octanol
Cl	0.421627	-1.710418	1.809620
S	-1.624246	1.249362	-1.365290
O	-1.879770	-1.402376	-0.206571
O	-1.541672	0.328024	-2.481609
O	-1.836016	2.657629	-1.625933
O	-0.582046	2.485828	1.123867
O	3.216049	-1.386579	-2.068054
N	-0.168262	1.047348	-0.581488
N	1.469684	1.558760	0.990774
N	3.623750	0.836605	1.176912
N	2.286087	0.076514	-0.598644
N	4.493690	-0.694606	-0.382557
C	-2.844437	0.719271	-0.210783
C	-2.856403	-0.606934	0.242191
C	-3.811865	1.628882	0.193283
C	-3.872778	-0.998476	1.108963
C	-4.814495	1.227385	1.057340
C	-4.836938	-0.084495	1.505077
C	-1.669400	-2.684514	0.355176
C	0.175967	1.745983	0.537573
C	-1.106647	-2.645898	1.754019
C	2.490460	0.797439	0.494830
C	4.596299	0.066584	0.697779
C	3.319971	-0.646330	-0.992217
C	5.878396	0.036311	1.450102
C	1.987930	-1.377490	-2.797467
H	-3.782026	2.648456	-0.164774
H	-3.933041	-2.011944	1.479993
H	0.519352	0.408307	-0.997458
H	-5.568338	1.933276	1.376600
H	-5.617891	-0.411984	2.178774
H	-2.586500	-3.282102	0.357023
H	-0.967700	-3.175932	-0.317026
H	1.694321	2.076682	1.831619
H	-0.887565	-3.663326	2.073318
H	-1.782990	-2.198246	2.478804
H	6.085265	0.999174	1.912536
H	5.808076	-0.702375	2.251976
H	6.706735	-0.250597	0.806901
H	1.752010	-0.381518	-3.172506
H	2.143098	-2.047812	-3.638468
H	1.160048	-1.748272	-2.192623

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.792717
S2	C13	1.761462
S2	N8	1.665847
S2	O4	1.449776
S2	O5	1.447756
O3	C19	1.415519
O3	C14	1.337134
O6	C20	1.210659
O7	C26	1.428426
O7	C24	1.310036
N8	C20	1.363408
N8	H29	1.026751
N9	C20	1.383527
N9	C22	1.366585
N9	H34	1.012781
N10	C23	1.329794
N10	C22	1.323297
N11	C22	1.325589
N11	C24	1.321484
N12	C23	1.325543
N12	C24	1.323492
C13	C14	1.401481
C13	C15	1.388012
C14	C16	1.391983
C15	C17	1.383135
C15	H27	1.081030
C16	C18	1.386316
C16	H28	1.080931
C17	C18	1.386363
C17	H30	1.080966
C18	H31	1.082130
C19	C21	1.508292
C19	H32	1.094617
C19	H33	1.088912
C21	H35	1.088627
C21	H36	1.087725
C23	C25	1.486835
C25	H38	1.092522
C25	H37	1.088001
C25	H39	1.087276
C26	H42	1.090277
C26	H40	1.090079
C26	H41	1.086596

Solvation input


CPCM Dielectric	-0.05046078Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2051.61106258	Eh
Nuclear Repulsion	2933.91794513	Eh
Electronic Energy	-4985.52900771	Eh
One Electron Energy	-8651.56083199	Eh
Two Electron Energy	3666.03182428	Eh
Potential Energy	-4096.83801932	Eh
Kinetic Energy	2045.22695674	Eh
Virial Ratio	2.00312147
Dispersion correction	-0.025262916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.30103	-0.84382	-0.54279
y	-9.31383	6.16123	-3.15260
z	2.87134	-0.97225	1.89910
μ [Debye]			9.45606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.61106258	Eh
Final Single Point Energy	-2051.63632549
CPCM Dielectric	-0.05046078	Eh
Nuclear Repulsion	2933.91794513	Eh
Dispersion correction	-0.025262916	Eh

Report data

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