imazosulfuron_CONF190_octanol

Title:	imazosulfuron_CONF190_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427217
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_CONF190_octanol
Cl	0.895372	1.290552	-2.477484
S	1.472891	1.502073	0.902197
O	2.164998	1.441207	2.169827
O	1.102765	2.779092	0.333709
O	0.934380	-1.292320	1.609337
O	-3.725174	2.293857	-0.556334
O	-5.589742	-1.937258	-0.147182
N	3.440154	-0.250805	-0.038217
N	2.978332	-0.314805	-2.231279
N	0.024521	0.692013	0.999153
N	-1.272310	-1.227666	1.121395
N	-2.490984	0.570201	0.291806
N	-3.431281	-1.581333	0.501442
C	2.376868	0.603030	-0.265881
C	3.773975	-0.777034	-1.267860
C	2.139925	0.505729	-1.624592
C	4.102717	-0.602098	1.099360
C	4.837505	-1.684664	-1.364758
C	5.131555	-1.484701	1.012980
C	5.509622	-2.034449	-0.229556
C	-0.035784	-0.647714	1.272327
C	-2.447166	-0.710667	0.616790
C	-3.636067	1.024192	-0.208558
C	-4.567864	-1.115896	0.002677
C	-4.741561	0.209189	-0.381460
C	-2.586174	3.135872	-0.399923
C	-5.433144	-3.305856	0.217422
H	3.783314	-0.157579	2.025508
H	5.089546	-2.084427	-2.336499
H	-0.830405	1.148587	0.648547
H	5.653220	-1.757735	1.918140
H	6.332633	-2.733625	-0.278152
H	-1.299472	-2.215657	1.337594
H	-5.671847	0.576385	-0.789666
H	-2.281930	3.215925	0.644289
H	-2.894818	4.116711	-0.751383
H	-1.746351	2.795919	-1.007429
H	-5.220240	-3.418873	1.280571
H	-4.645658	-3.790051	-0.360263
H	-6.384798	-3.779751	-0.008826

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	1.700672
S2	C14	1.729121
S2	N10	1.662340
S2	O4	1.446012
S2	O3	1.445546
O5	C21	1.212564
O6	C26	1.425053
O6	C23	1.319446
O7	C27	1.424963
O7	C24	1.319594
N8	C14	1.382549
N8	C15	1.378541
N8	C17	1.362526
N9	C15	1.332246
N9	C16	1.320709
N10	C21	1.368623
N10	H30	1.030671
N11	C22	1.379203
N11	C21	1.374089
N11	H33	1.011734
N12	C23	1.329544
N12	C22	1.322179
N13	C24	1.325601
N13	C22	1.319033
C14	C16	1.382644
C15	C18	1.401527
C17	C19	1.358292
C17	H28	1.075809
C18	C20	1.364835
C18	H29	1.080563
C19	C20	1.410338
C19	H31	1.079813
C20	H32	1.080998
C23	C25	1.384284
C24	C25	1.390533
C25	H34	1.080230
C26	H37	1.090841
C26	H35	1.090574
C26	H36	1.086660
C27	H38	1.090132
C27	H39	1.090091
C27	H40	1.086927

Solvation input


CPCM Dielectric	-0.03399951Eh
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	-2104.52810768	Eh
Nuclear Repulsion	2964.34955877	Eh
Electronic Energy	-5068.87766644	Eh
One Electron Energy	-8782.99068303	Eh
Two Electron Energy	3714.11301658	Eh
Potential Energy	-4202.60004919	Eh
Kinetic Energy	2098.07194151	Eh
Virial Ratio	2.00307719
Dispersion correction	-0.022301919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.59891	10.77277	-0.82615
y	-10.01235	7.96134	-2.05101
z	5.83037	-5.64430	0.18608
μ [Debye]			5.64014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52810768	Eh
Final Single Point Energy	-2104.5504096
CPCM Dielectric	-0.03399951	Eh
Nuclear Repulsion	2964.34955877	Eh
Dispersion correction	-0.022301919	Eh

Report data

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