cinosulfuron_CONF262_octanol

Title:	cinosulfuron_CONF262_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426784
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF262_octanol
S	-2.277515	-1.489662	-0.556322
O	-1.521008	1.325715	-0.563712
O	-2.933709	-2.726342	-0.189451
O	-2.009757	-1.215286	-1.954658
O	1.120825	3.645207	-1.395484
O	-1.448873	-1.690752	2.294650
O	2.992521	-0.788628	-2.060701
O	5.170591	-0.570219	1.863611
N	-0.765967	-1.434646	0.145002
N	0.747593	-1.341449	1.906529
N	2.990804	-0.959939	1.894869
N	1.812356	-1.048115	-0.136894
N	4.128912	-0.670659	-0.154341
C	-3.159560	-0.157892	0.186286
C	-2.681080	1.155121	0.072833
C	-4.345106	-0.437168	0.850377
C	-3.425442	2.182626	0.645503
C	-0.948721	2.623512	-0.637971
C	-5.082303	0.594144	1.404948
C	-4.615074	1.895360	1.297561
C	0.379832	2.456243	-1.361731
C	-0.563135	-1.508691	1.491506
C	1.886884	-1.108096	1.190367
C	0.643189	4.609316	-2.305738
C	2.963461	-0.839877	-0.752991
C	4.076743	-0.735245	1.163914
C	1.786181	-1.022217	-2.789778
C	6.394909	-0.306453	1.177462
H	-4.691922	-1.457211	0.937222
H	-3.091228	3.209299	0.589307
H	0.041391	-1.237828	-0.457951
H	-0.778978	3.030066	0.364120
H	-1.618406	3.298931	-1.179216
H	-6.008210	0.380749	1.920057
H	-5.180649	2.709216	1.731791
H	0.985042	1.725167	-0.820286
H	0.202270	2.066785	-2.374008
H	0.873763	-1.383477	2.910268
H	0.506516	4.193108	-3.310649
H	-0.303231	5.063116	-1.993501
H	1.388452	5.402285	-2.365072
H	1.382371	-2.013900	-2.586864
H	2.060666	-0.956761	-3.838595
H	1.032263	-0.264322	-2.575846
H	7.145384	-0.192961	1.954721
H	6.335997	0.612214	0.594737
H	6.672370	-1.132845	0.524037

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	C14	1.761557
S1	N9	1.667231
S1	O4	1.449938
S1	O3	1.447260
O2	C18	1.420318
O2	C15	1.334188
O5	C24	1.409328
O5	C21	1.401373
O6	C22	1.209429
O7	C27	1.428766
O7	C25	1.309036
O8	C28	1.428050
O8	C26	1.308936
N9	C22	1.363707
N9	H31	1.026702
N10	C22	1.384999
N10	C23	1.365769
N10	H38	1.012510
N11	C26	1.328174
N11	C23	1.317920
N12	C23	1.330704
N12	C25	1.322112
N13	C25	1.321095
N13	C26	1.320867
C14	C15	1.402076
C14	C16	1.387275
C15	C17	1.392046
C16	C19	1.383695
C16	H29	1.080884
C17	C20	1.386696
C17	H30	1.081163
C18	C21	1.522124
C18	H32	1.094662
C18	H33	1.094356
C19	C20	1.386722
C19	H34	1.080823
C20	H35	1.082032
C21	H37	1.099050
C21	H36	1.092664
C24	H39	1.096246
C24	H40	1.095051
C24	H41	1.089834
C27	H44	1.090213
C27	H42	1.089804
C27	H43	1.086114
C28	H46	1.089490
C28	H47	1.089437
C28	H45	1.086381

Solvation input


CPCM Dielectric	-0.04752285Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1781.75189214	Eh
Nuclear Repulsion	3057.76772264	Eh
Electronic Energy	-4839.51961478	Eh
One Electron Energy	-8521.90488461	Eh
Two Electron Energy	3682.38526983	Eh
Potential Energy	-3557.05002805	Eh
Kinetic Energy	1775.29813591	Eh
Virial Ratio	2.00363531
Dispersion correction	-0.025693971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.64057	-5.36989	1.27068
y	22.49172	-19.46438	3.02735
z	-9.82187	9.34904	-0.47282
μ [Debye]			8.43135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75189214	Eh
Final Single Point Energy	-1781.77758611
CPCM Dielectric	-0.04752285	Eh
Nuclear Repulsion	3057.76772264	Eh
Dispersion correction	-0.025693971	Eh

Report data

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