cinosulfuron_CONF108_octanol

Title:	cinosulfuron_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426819
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_CONF108_octanol
S	-1.749909	0.104670	-1.825590
O	-0.727498	1.210223	0.653000
O	-2.597936	-0.640087	-2.731656
O	-1.049551	1.274255	-2.316263
O	-1.414060	3.959790	0.219527
O	-1.886960	-2.553309	-0.523339
O	4.373903	-3.066642	2.010984
O	3.542265	0.474538	-0.620820
N	-0.528532	-0.893570	-1.274936
N	0.282012	-2.597464	0.088866
N	1.927372	-1.006154	-0.297141
N	2.314443	-2.884066	1.065800
N	4.027808	-1.301476	0.717557
C	-2.690552	0.502046	-0.388645
C	-2.063282	1.120300	0.698104
C	-4.057144	0.252196	-0.392318
C	-2.845444	1.502658	1.784103
C	-0.046554	2.314260	1.237210
C	-4.823018	0.641633	0.690455
C	-4.209243	1.266488	1.769212
C	-0.088600	3.515930	0.329049
C	-0.794035	-2.038417	-0.579149
C	1.551012	-2.131381	0.281068
C	-1.618581	4.832772	-0.861649
C	3.533466	-2.415895	1.246471
C	3.181712	-0.641749	-0.041096
C	3.938969	-4.266734	2.650049
C	4.875374	0.947700	-0.431055
H	-4.520206	-0.236383	-1.238166
H	-2.399241	1.972298	2.649556
H	0.405565	-0.476967	-1.166834
H	0.987401	1.992444	1.359839
H	-0.430381	2.549847	2.232780
H	-5.887891	0.456030	0.695788
H	-4.801065	1.568109	2.623486
H	0.566062	4.292645	0.750837
H	0.325295	3.244695	-0.650823
H	0.066994	-3.462421	0.568231
H	-1.006186	5.739344	-0.788090
H	-1.401560	4.352312	-1.822266
H	-2.667106	5.130298	-0.857724
H	4.792131	-4.616205	3.224720
H	3.656418	-5.027894	1.923620
H	3.102803	-4.079557	3.323135
H	5.609684	0.229704	-0.794709
H	5.074759	1.170725	0.616586
H	4.945488	1.861597	-1.014341

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	1.762818
S1	N9	1.670768
S1	O4	1.448858
S1	O3	1.447331
O2	C18	1.422633
O2	C15	1.339567
O5	C24	1.404588
O5	C21	1.402088
O6	C22	1.209427
O7	C27	1.427513
O7	C25	1.309308
O8	C28	1.427261
O8	C26	1.308501
N9	C22	1.365755
N9	H31	1.028485
N10	C22	1.384433
N10	C23	1.365480
N10	H38	1.012015
N11	C26	1.331059
N11	C23	1.319890
N12	C23	1.328595
N12	C25	1.318273
N13	C25	1.328930
N13	C26	1.314029
C14	C15	1.398831
C14	C16	1.389249
C15	C17	1.391894
C16	C19	1.382252
C16	H29	1.081016
C17	C20	1.384177
C17	H30	1.081049
C18	C21	1.506829
C18	H33	1.092696
C18	H32	1.089801
C19	C20	1.389561
C19	H34	1.080940
C20	H35	1.082133
C21	H36	1.099897
C21	H37	1.097737
C24	H39	1.096500
C24	H40	1.095776
C24	H41	1.089927
C27	H44	1.089612
C27	H43	1.089449
C27	H42	1.086399
C28	H46	1.089516
C28	H45	1.089483
C28	H47	1.086437

Solvation input


CPCM Dielectric	-0.04698955Eh
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	-1781.75192783	Eh
Nuclear Repulsion	3072.23799423	Eh
Electronic Energy	-4853.98992206	Eh
One Electron Energy	-8552.54764807	Eh
Two Electron Energy	3698.55772601	Eh
Potential Energy	-3557.07581764	Eh
Kinetic Energy	1775.32388981	Eh
Virial Ratio	2.00362077
Dispersion correction	-0.025334335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.43918	-3.73666	2.70252
y	16.71911	-15.99318	0.72593
z	10.90188	-7.54864	3.35324
μ [Debye]			11.10123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75192783	Eh
Final Single Point Energy	-1781.77726216
CPCM Dielectric	-0.04698955	Eh
Nuclear Repulsion	3072.23799423	Eh
Dispersion correction	-0.025334335	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License