saflufenacil_CONF208_water

Title:	saflufenacil_CONF208_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362465
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_CONF208_water
Cl	-3.192608	3.500597	-0.092315
S	-4.012599	-1.809715	0.929357
F	1.796220	3.563184	0.031286
F	6.688792	-0.301271	-0.522809
F	6.510297	-0.545433	1.603306
F	5.917965	-2.148008	0.304451
O	-5.289796	-1.169861	1.153840
O	-3.486504	-2.717579	1.929658
O	-3.756060	0.634126	-0.742537
O	2.019012	0.391715	-1.969683
O	2.159534	1.436981	2.427176
N	-4.016236	-2.505418	-0.521479
N	-2.811527	-0.614894	0.888249
N	2.078516	0.859334	0.238563
N	3.829991	-0.312404	-0.790197
C	-5.104987	-2.286670	-1.501100
C	-5.993974	-3.517920	-1.563634
C	-4.557451	-1.923499	-2.872586
C	-2.800687	-3.181319	-0.954466
C	0.797593	1.458325	0.130454
C	-1.608246	1.287492	0.052093
C	-2.826375	0.429046	0.011806
C	-0.352650	0.695787	0.141523
C	2.612275	0.319107	-0.915223
C	4.522694	-0.246825	0.392137
C	2.707745	0.912869	1.476339
C	0.687617	2.832970	0.035944
C	4.017215	0.319596	1.498338
C	-1.681467	2.679162	-0.038121
C	-0.537673	3.459172	-0.038800
C	4.334585	-0.955397	-2.008540
C	5.924340	-0.818594	0.441761
H	-5.700265	-1.446689	-1.150436
H	-5.432924	-4.400123	-1.877526
H	-6.446406	-3.726062	-0.594003
H	-6.799362	-3.363759	-2.282557
H	-3.870190	-1.079953	-2.830536
H	-5.389433	-1.640667	-3.517620
H	-4.046839	-2.760820	-3.349536
H	-2.141589	-2.517727	-1.515918
H	-3.070819	-4.026998	-1.583813
H	-2.251237	-3.582211	-0.106599
H	-2.063818	-0.718137	1.566466
H	-0.257759	-0.381255	0.202201
H	4.568902	0.370334	2.423125
H	-0.593341	4.537929	-0.095206
H	4.865198	-0.244865	-2.638163
H	3.495531	-1.359746	-2.562990
H	4.978384	-1.791813	-1.769907

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	1.720825
S2	O7	1.446042
S2	N13	1.694657
S2	O8	1.449688
S2	N12	1.609019
F3	C27	1.327492
F4	C32	1.335068
F5	C32	1.329342
F6	C32	1.336502
O9	C22	1.214663
O10	C24	1.212072
O11	C26	1.216273
N12	C16	1.480840
N12	C19	1.456667
N13	C22	1.363152
N13	H43	1.014744
N14	C20	1.418182
N14	C26	1.389563
N14	C24	1.381291
N15	C31	1.467111
N15	C24	1.377414
N15	C25	1.371879
C16	C18	1.520744
C16	C17	1.519929
C16	H33	1.087607
C17	H36	1.090535
C17	H34	1.091599
C17	H35	1.090047
C18	H37	1.088883
C18	H38	1.090072
C18	H39	1.090556
C19	H42	1.086963
C19	H40	1.090868
C19	H41	1.088220
C20	C23	1.380089
C20	C27	1.382272
C21	C23	1.390911
C21	C29	1.396512
C21	C22	1.490769
C23	H44	1.082915
C25	C28	1.341649
C25	C32	1.514594
C26	C28	1.437765
C27	C30	1.378061
C28	H45	1.078037
C29	C30	1.384442
C30	H46	1.081664
C31	H47	1.087580
C31	H49	1.082134
C31	H48	1.083939

Solvation input


CPCM Dielectric	-0.06848565Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2511.22601448	Eh
Nuclear Repulsion	3859.95760405	Eh
Electronic Energy	-6371.18361853	Eh
One Electron Energy	-11133.65399345	Eh
Two Electron Energy	4762.47037491	Eh
Potential Energy	-5014.50960747	Eh
Kinetic Energy	2503.28359299	Eh
Virial Ratio	2.00317280
Dispersion correction	-0.028788004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.96310	46.62604	3.66294
y	-31.76053	29.94419	-1.81634
z	-21.63002	19.49326	-2.13676
μ [Debye]			11.72592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22601448	Eh
Final Single Point Energy	-2511.25480249
CPCM Dielectric	-0.06848565	Eh
Nuclear Repulsion	3859.95760405	Eh
Dispersion correction	-0.028788004	Eh

Report data

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