cinosulfuron_CONF69_octanol

Title:	cinosulfuron_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426751
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_CONF69_octanol
S	-2.241966	-1.589842	-0.264167
O	-1.574747	0.648989	1.459043
O	-2.011739	-2.216185	1.022938
O	-2.844612	-2.363134	-1.328835
O	0.839761	2.271604	0.738424
O	-1.343325	-0.049928	-2.654325
O	2.896870	-1.653346	1.691148
O	5.256016	0.514845	-1.461395
N	-0.724183	-1.094069	-0.734331
N	0.833038	0.011571	-2.055501
N	3.074306	0.277106	-1.761391
N	1.810997	-0.862101	-0.139306
N	4.123154	-0.596810	0.166595
C	-3.162153	-0.100863	-0.075647
C	-2.722646	0.886197	0.818711
C	-4.338847	0.046399	-0.796297
C	-3.503881	2.030484	0.967202
C	-0.981519	1.662333	2.263709
C	-5.109425	1.183052	-0.630368
C	-4.684086	2.164435	0.252275
C	-0.282826	2.731950	1.447316
C	-0.486236	-0.364266	-1.861392
C	1.940576	-0.203672	-1.288249
C	1.991212	2.132482	1.532177
C	2.930058	-1.027150	0.541551
C	4.129299	0.042472	-0.989839
C	1.647459	-2.161158	2.163386
C	6.451684	0.333663	-0.702643
H	-4.652936	-0.724195	-1.486209
H	-3.211719	2.825464	1.638563
H	0.053973	-1.227750	-0.077459
H	-0.277100	1.134803	2.907823
H	-1.718463	2.122066	2.927425
H	-6.027846	1.301342	-1.187756
H	-5.275400	3.060105	0.389806
H	-0.964452	3.162503	0.709248
H	-0.012459	3.544023	2.136488
H	0.995325	0.535370	-2.906285
H	1.942888	1.286962	2.227628
H	2.843163	1.984264	0.869276
H	2.192379	3.034215	2.123037
H	1.236686	-2.907244	1.483348
H	0.920749	-1.363286	2.320887
H	1.865408	-2.632193	3.117569
H	6.687148	-0.722075	-0.572777
H	6.381938	0.811826	0.274031
H	7.238148	0.810202	-1.281121

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	1.760495
S1	N9	1.664485
S1	O3	1.449810
S1	O4	1.447301
O2	C18	1.423472
O2	C15	1.335651
O5	C24	1.405432
O5	C21	1.405222
O6	C22	1.209195
O7	C27	1.428954
O7	C25	1.309502
O8	C28	1.427639
O8	C26	1.309577
N9	C22	1.363634
N9	H31	1.027073
N10	C22	1.385430
N10	C23	1.364421
N10	H38	1.012194
N11	C26	1.327914
N11	C23	1.319225
N12	C23	1.330560
N12	C25	1.320267
N13	C25	1.322597
N13	C26	1.321385
C14	C15	1.402615
C14	C16	1.387671
C15	C17	1.393474
C16	C19	1.383222
C16	H29	1.080947
C17	C20	1.386343
C17	H30	1.080776
C18	C21	1.516163
C18	H33	1.093142
C18	H32	1.090586
C19	C20	1.386753
C19	H34	1.080820
C20	H35	1.082031
C21	H37	1.098872
C21	H36	1.093039
C24	H41	1.096680
C24	H39	1.095852
C24	H40	1.089599
C27	H43	1.090648
C27	H42	1.089876
C27	H44	1.086205
C28	H46	1.089677
C28	H45	1.089445
C28	H47	1.086394

Solvation input


CPCM Dielectric	-0.04867633Eh
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	-1781.75024711	Eh
Nuclear Repulsion	3143.43324384	Eh
Electronic Energy	-4925.18349095	Eh
One Electron Energy	-8693.91425334	Eh
Two Electron Energy	3768.73076239	Eh
Potential Energy	-3557.05420325	Eh
Kinetic Energy	1775.30395614	Eh
Virial Ratio	2.00363109
Dispersion correction	-0.029073929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.22563	-7.54357	1.68205
y	15.02316	-12.21396	2.80920
z	15.52866	-12.82033	2.70833
μ [Debye]			10.80069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75024711	Eh
Final Single Point Energy	-1781.77932104
CPCM Dielectric	-0.04867633	Eh
Nuclear Repulsion	3143.43324384	Eh
Dispersion correction	-0.029073929	Eh

Report data

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