cinosulfuron_CONF144_octanol

Title:	cinosulfuron_CONF144_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426810
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_CONF144_octanol
S	-2.285699	-1.549492	-0.200773
O	-1.503561	0.887444	1.229914
O	-2.046421	-1.988854	1.159212
O	-2.959658	-2.437764	-1.123769
O	1.258137	1.320863	2.183401
O	-1.410664	-0.399922	-2.801103
O	2.941711	-1.651933	1.544327
O	5.125586	0.817793	-1.424407
N	-0.759871	-1.206931	-0.779393
N	0.757142	-0.182023	-2.211650
N	2.948578	0.339285	-1.874155
N	1.794757	-0.948756	-0.285940
N	4.056921	-0.424669	0.065859
C	-3.109333	0.006635	-0.231709
C	-2.619091	1.083589	0.522834
C	-4.252468	0.129925	-1.008385
C	-3.314682	2.290487	0.468513
C	-1.062406	1.932320	2.090233
C	-4.939378	1.330218	-1.041302
C	-4.460962	2.401626	-0.303244
C	0.085397	1.464645	2.941606
C	-0.544022	-0.598438	-1.981477
C	1.866139	-0.272478	-1.421435
C	2.403145	1.243151	2.996623
C	2.919750	-0.994275	0.412781
C	4.004389	0.232099	-1.083480
C	1.740166	-2.265871	2.011106
C	5.166990	1.586744	-2.626227
H	-4.607626	-0.710253	-1.587940
H	-2.973426	3.155746	1.018303
H	0.033308	-1.289073	-0.131776
H	-1.873351	2.229182	2.761937
H	-0.763668	2.808851	1.506337
H	-5.832570	1.427075	-1.642129
H	-4.981496	3.349930	-0.327042
H	0.216161	2.232152	3.717615
H	-0.179480	0.534564	3.463494
H	0.888691	0.307826	-3.087571
H	2.400777	0.362052	3.648852
H	3.279626	1.194517	2.351772
H	2.507048	2.129028	3.635946
H	1.396893	-3.043354	1.328312
H	0.948628	-1.532524	2.165373
H	1.995295	-2.718942	2.964901
H	6.175248	1.987604	-2.680767
H	4.453087	2.409445	-2.598988
H	4.975970	0.970002	-3.503809

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	1.760926
S1	N9	1.667423
S1	O3	1.449087
S1	O4	1.447470
O2	C18	1.423563
O2	C15	1.335231
O5	C24	1.406561
O5	C21	1.403876
O6	C22	1.209241
O7	C27	1.427765
O7	C25	1.308966
O8	C28	1.427365
O8	C26	1.310096
N9	C22	1.364500
N9	H31	1.027272
N10	C22	1.385427
N10	C23	1.364733
N10	H38	1.012173
N11	C26	1.323402
N11	C23	1.323210
N12	C25	1.325101
N12	C23	1.323554
N13	C26	1.324796
N13	C25	1.318319
C14	C15	1.403390
C14	C16	1.387510
C15	C17	1.394059
C16	C19	1.383341
C16	H29	1.080704
C17	C20	1.386333
C17	H30	1.080462
C18	C21	1.503665
C18	H33	1.094754
C18	H32	1.094050
C19	C20	1.386191
C19	H34	1.080817
C20	H35	1.082036
C21	H36	1.099253
C21	H37	1.098898
C24	H41	1.097410
C24	H39	1.096241
C24	H40	1.089228
C27	H42	1.090194
C27	H43	1.090013
C27	H44	1.086319
C28	H46	1.089604
C28	H47	1.089500
C28	H45	1.086392

Solvation input


CPCM Dielectric	-0.04701139Eh
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	-1781.75445563	Eh
Nuclear Repulsion	3123.59908647	Eh
Electronic Energy	-4905.35354210	Eh
One Electron Energy	-8654.39155096	Eh
Two Electron Energy	3749.03800887	Eh
Potential Energy	-3557.06450310	Eh
Kinetic Energy	1775.31004747	Eh
Virial Ratio	2.00363002
Dispersion correction	-0.027548150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.38889	-6.40879	0.98010
y	15.15292	-11.78084	3.37208
z	13.54555	-12.47738	1.06817
μ [Debye]			9.32964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75445563	Eh
Final Single Point Energy	-1781.78200378
CPCM Dielectric	-0.04701139	Eh
Nuclear Repulsion	3123.59908647	Eh
Dispersion correction	-0.027548150	Eh

Report data

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