saflufenacil_CONF66_octanol

Title:	saflufenacil_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362498
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17ClF4N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
saflufenacil_CONF66_octanol
Cl	-3.167763	2.950917	0.817226
S	-5.072004	-0.794406	-0.141049
F	1.803844	3.091083	1.334381
F	6.543514	-0.986346	-1.364152
F	7.086380	0.257320	0.316301
F	6.433245	-1.758955	0.626743
O	-5.510012	-0.075134	-1.313878
O	-5.833391	-0.741129	1.088731
O	-2.551377	-0.231597	-1.655486
O	2.596909	2.052034	-1.543276
O	1.871002	-0.747972	1.934046
N	-4.809779	-2.336711	-0.540503
N	-3.591535	-0.112346	0.347231
N	2.246527	0.662943	0.200094
N	4.360147	0.812150	-0.819348
C	-4.359722	-3.262847	0.519403
C	-2.922265	-3.709185	0.301823
C	-5.320888	-4.435238	0.630805
C	-4.613990	-2.725378	-1.930763
C	0.930273	1.179617	0.321584
C	-1.455399	0.980569	0.048059
C	-2.577930	0.171236	-0.514263
C	-0.169615	0.479187	-0.126795
C	3.044447	1.228698	-0.779642
C	4.794001	-0.193115	0.009412
C	2.641169	-0.322253	1.101117
C	0.738601	2.411961	0.923363
C	4.003013	-0.761986	0.931833
C	-1.610427	2.227479	0.649440
C	-0.515759	2.955478	1.086991
C	5.199252	1.461200	-1.830869
C	6.228211	-0.673028	-0.108592
H	-4.399000	-2.720889	1.465234
H	-2.243591	-2.859141	0.220152
H	-2.597732	-4.308699	1.152815
H	-2.811660	-4.324524	-0.591946
H	-6.338836	-4.090550	0.813344
H	-5.028633	-5.073222	1.465593
H	-5.322834	-5.054713	-0.267327
H	-5.222040	-2.115075	-2.591098
H	-4.952788	-3.753493	-2.044460
H	-3.574593	-2.662722	-2.249267
H	-3.524690	0.136835	1.327732
H	-0.026877	-0.477558	-0.613144
H	4.350613	-1.548151	1.582629
H	-0.631803	3.930859	1.540286
H	5.191473	0.904453	-2.765830
H	6.215486	1.583709	-1.476124
H	4.812313	2.456159	-2.017747

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C29	1.725343
S2	N13	1.701591
S2	O8	1.447380
S2	N12	1.614630
S2	O7	1.443860
F3	C27	1.328490
F4	C32	1.331922
F5	C32	1.335116
F6	C32	1.327401
O9	C22	1.210524
O10	C24	1.208846
O11	C26	1.211678
N12	C16	1.477728
N12	C19	1.456784
N13	H43	1.013875
N13	C22	1.360142
N14	C26	1.392191
N14	C24	1.384427
N14	C20	1.419238
N15	C24	1.380636
N15	C31	1.465789
N15	C25	1.373182
C16	H33	1.090806
C16	C18	1.520116
C16	C17	1.520803
C17	H34	1.090799
C17	H36	1.090733
C17	H35	1.090379
C18	H38	1.090554
C18	H37	1.090114
C18	H39	1.091052
C19	H42	1.088906
C19	H41	1.088454
C19	H40	1.085466
C20	C27	1.384756
C20	C23	1.378912
C21	C23	1.391114
C21	C29	1.393010
C21	C22	1.493754
C23	H44	1.082714
C25	C32	1.516971
C25	C28	1.341692
C26	C28	1.441056
C27	C30	1.376809
C28	H45	1.078154
C29	C30	1.385544
C30	H46	1.081809
C31	H47	1.088200
C31	H48	1.083321
C31	H49	1.083784

Solvation input


CPCM Dielectric	-0.05182205Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2511.23186314	Eh
Nuclear Repulsion	3839.40942642	Eh
Electronic Energy	-6350.64128956	Eh
One Electron Energy	-11093.13278302	Eh
Two Electron Energy	4742.49149346	Eh
Potential Energy	-5014.54485115	Eh
Kinetic Energy	2503.31298801	Eh
Virial Ratio	2.00316336
Dispersion correction	-0.029124493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.21081	43.46096	3.25016
y	-32.94925	31.42582	-1.52343
z	-7.05949	7.61801	0.55852
μ [Debye]			9.23351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.23186314	Eh
Final Single Point Energy	-2511.26098763
CPCM Dielectric	-0.05182205	Eh
Nuclear Repulsion	3839.40942642	Eh
Dispersion correction	-0.029124493	Eh

Report data

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