imazosulfuron_CONF197_octanol

Title:	imazosulfuron_CONF197_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427212
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13ClN6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazosulfuron_CONF197_octanol
Cl	3.430438	1.679195	-2.701413
S	0.842149	-0.555541	-1.769776
O	0.776579	0.212741	-2.988336
O	0.531623	-1.974651	-1.778860
O	0.632463	2.152352	-0.592751
O	-5.391258	1.800252	2.515640
O	-3.864798	-2.082349	0.479813
N	2.861736	-0.960325	0.044877
N	4.448008	0.479405	-0.596194
N	-0.211489	0.043843	-0.632247
N	-1.317074	1.756696	0.479141
N	-3.345737	1.777804	1.505390
N	-2.572559	-0.199840	0.481344
C	2.397729	-0.305078	-1.080798
C	4.115113	-0.449248	0.296003
C	3.412420	0.574365	-1.415478
C	2.297391	-1.916908	0.833836
C	4.847576	-0.932704	1.389303
C	2.996724	-2.383540	1.900395
C	4.288426	-1.891406	2.183991
C	-0.237875	1.371275	-0.282524
C	-2.457665	1.069965	0.833616
C	-4.461538	1.147788	1.844024
C	-3.699472	-0.818335	0.820953
C	-4.710335	-0.181712	1.520449
C	-5.164711	3.164617	2.858505
C	-2.839808	-2.738802	-0.261372
H	1.315283	-2.277922	0.576344
H	5.832872	-0.529148	1.573291
H	-1.033010	-0.525659	-0.377434
H	2.545558	-3.141586	2.523078
H	4.834154	-2.277861	3.033294
H	-1.298287	2.727141	0.764757
H	-5.626809	-0.683064	1.795514
H	-5.031575	3.787139	1.973638
H	-4.298819	3.278458	3.510998
H	-6.057001	3.485099	3.390030
H	-3.199385	-3.750961	-0.427290
H	-1.904005	-2.786458	0.297454
H	-2.672698	-2.263251	-1.228727

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	C16	1.695465
S2	C14	1.719666
S2	N10	1.662344
S2	O4	1.452715
S2	O3	1.442028
O5	C21	1.209880
O6	C26	1.424911
O6	C23	1.319529
O7	C27	1.425093
O7	C24	1.319637
N8	C14	1.382677
N8	C15	1.376669
N8	C17	1.362348
N9	C15	1.330124
N9	C16	1.323891
N10	C21	1.372981
N10	H30	1.031581
N11	C22	1.377752
N11	C21	1.375992
N11	H33	1.011777
N12	C23	1.325370
N12	C22	1.319465
N13	C24	1.329588
N13	C22	1.322763
C14	C16	1.383846
C15	C18	1.401976
C17	C19	1.358072
C17	H28	1.077576
C18	C20	1.365023
C18	H29	1.080517
C19	C20	1.411069
C19	H31	1.079777
C20	H32	1.080964
C23	C25	1.390745
C24	C25	1.384351
C25	H34	1.080250
C26	H36	1.090172
C26	H35	1.090068
C26	H37	1.086926
C27	H39	1.091002
C27	H40	1.090803
C27	H38	1.086872

Solvation input


CPCM Dielectric	-0.04092155Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-2104.52696357	Eh
Nuclear Repulsion	2928.61302826	Eh
Electronic Energy	-5033.13999183	Eh
One Electron Energy	-8711.20565588	Eh
Two Electron Energy	3678.06566405	Eh
Potential Energy	-4202.59709448	Eh
Kinetic Energy	2098.07013092	Eh
Virial Ratio	2.00307751
Dispersion correction	-0.021466529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.89738	19.01092	-1.88646
y	-7.60053	6.05844	-1.54210
z	20.43941	-16.44769	3.99172
μ [Debye]			11.88697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52696357	Eh
Final Single Point Energy	-2104.54843009
CPCM Dielectric	-0.04092155	Eh
Nuclear Repulsion	2928.61302826	Eh
Dispersion correction	-0.021466529	Eh

Report data

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