cinosulfuron_CONF268_octanol

Title:	cinosulfuron_CONF268_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426780
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_CONF268_octanol
S	-2.215021	-1.539935	-0.224977
O	-1.052392	0.967948	0.693197
O	-1.926964	-1.896739	1.150578
O	-3.001656	-2.437431	-1.044259
O	-0.018541	1.166326	3.365654
O	-1.375124	-0.693592	-2.969015
O	2.919732	-1.132819	1.592696
O	5.183639	0.405050	-1.970210
N	-0.704189	-1.361890	-0.901943
N	0.816705	-0.528950	-2.446077
N	3.033274	-0.063827	-2.218149
N	1.816481	-0.871770	-0.376767
N	4.094901	-0.365630	-0.129753
C	-2.958434	0.057316	-0.288100
C	-2.300182	1.166991	0.264586
C	-4.238440	0.164842	-0.812969
C	-2.975159	2.385000	0.292385
C	-0.266079	2.046590	1.183773
C	-4.896097	1.381849	-0.780666
C	-4.259191	2.479606	-0.222420
C	-0.469764	2.288827	2.657892
C	-0.498161	-0.855984	-2.153006
C	1.925012	-0.492103	-1.647081
C	-0.197817	1.282209	4.753371
C	2.929682	-0.787082	0.331840
C	4.082949	-0.023847	-1.405108
C	1.708380	-1.633296	2.167317
C	6.371559	0.498581	-1.183854
H	-4.723956	-0.699112	-1.244703
H	-2.519988	3.269754	0.714376
H	0.093063	-1.343569	-0.252943
H	-0.446611	2.962964	0.617573
H	0.768599	1.757788	0.995905
H	-5.894181	1.468744	-1.186106
H	-4.764170	3.435904	-0.186168
H	0.097436	3.191184	2.928829
H	-1.525272	2.502512	2.880760
H	0.961336	-0.203916	-3.393889
H	-1.255114	1.379363	5.028606
H	0.192709	0.376704	5.217566
H	0.340129	2.141641	5.171990
H	1.398096	-2.560106	1.685362
H	0.906030	-0.898656	2.124141
H	1.945000	-1.836841	3.207906
H	7.137407	0.873173	-1.857233
H	6.673622	-0.474419	-0.797850
H	6.247777	1.194235	-0.354500

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	1.762912
S1	N9	1.665112
S1	O3	1.449978
S1	O4	1.447590
O2	C18	1.422119
O2	C15	1.334281
O5	C24	1.404040
O5	C21	1.401620
O6	C22	1.208845
O7	C27	1.431098
O7	C25	1.307437
O8	C28	1.427676
O8	C26	1.309508
N9	C22	1.365118
N9	H31	1.028177
N10	C22	1.386259
N10	C23	1.366783
N10	H38	1.012380
N11	C26	1.328327
N11	C23	1.318250
N12	C23	1.330272
N12	C25	1.322313
N13	C25	1.322280
N13	C26	1.320412
C14	C15	1.403615
C14	C16	1.387611
C15	C17	1.392807
C16	C19	1.383713
C16	H29	1.080989
C17	C20	1.386619
C17	H30	1.080762
C18	C21	1.507711
C18	H32	1.092207
C18	H33	1.090532
C19	C20	1.386491
C19	H34	1.080789
C20	H35	1.082046
C21	H37	1.099740
C21	H36	1.099714
C24	H41	1.096928
C24	H39	1.096846
C24	H40	1.089921
C27	H42	1.089740
C27	H43	1.088727
C27	H44	1.086391
C28	H47	1.089534
C28	H46	1.089482
C28	H45	1.086408

Solvation input


CPCM Dielectric	-0.04821275Eh
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	-1781.75286511	Eh
Nuclear Repulsion	3094.85636488	Eh
Electronic Energy	-4876.60922999	Eh
One Electron Energy	-8596.72614364	Eh
Two Electron Energy	3720.11691365	Eh
Potential Energy	-3557.05922777	Eh
Kinetic Energy	1775.30636266	Eh
Virial Ratio	2.00363121
Dispersion correction	-0.026652497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.38169	-3.59153	1.79017
y	16.17031	-12.63476	3.53555
z	20.82554	-18.96170	1.86385
μ [Debye]			11.13143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75286511	Eh
Final Single Point Energy	-1781.77951761
CPCM Dielectric	-0.04821275	Eh
Nuclear Repulsion	3094.85636488	Eh
Dispersion correction	-0.026652497	Eh

Report data

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