flufenacet_CONF16_gas

Title:	flufenacet_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/263228
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F4N3O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

37
flufenacet_CONF16_gas
S	2.440032	2.122716	-0.894915
F	-2.419416	-5.370985	-1.621084
F	5.188403	1.698405	0.461522
F	3.994499	2.676235	1.954749
F	4.427555	0.575597	2.143208
O	0.164921	1.217162	-1.868570
O	-1.630093	1.930415	-0.025537
N	-2.569399	-0.132046	0.087093
N	1.043041	0.182832	0.006702
N	2.101694	0.272918	0.824989
C	-3.282887	0.196015	1.333747
C	-2.533016	-1.485109	-0.341974
C	-2.472635	-0.219641	2.555719
C	-4.682628	-0.398485	1.355059
C	-1.747341	0.806615	-0.454698
C	-0.986194	0.397193	-1.721167
C	-1.543138	-2.347818	0.120948
C	-3.488219	-1.959400	-1.232906
C	-1.502521	-3.664274	-0.306719
C	-3.460521	-3.275040	-1.667022
C	-2.463035	-4.106879	-1.196465
C	1.067363	1.074245	-0.929728
C	2.911385	1.212403	0.499078
C	4.144872	1.535119	1.279806
H	-3.372832	1.281386	1.336308
H	-1.468270	0.201655	2.523601
H	-2.955740	0.139386	3.465142
H	-2.392098	-1.304981	2.636736
H	-5.267116	-0.085660	0.489510
H	-5.204783	-0.050623	2.246587
H	-4.672371	-1.488522	1.387713
H	-0.701429	-0.654049	-1.738152
H	-1.603027	0.600006	-2.597689
H	-0.777262	-1.970956	0.785609
H	-4.258331	-1.290570	-1.594095
H	-0.728381	-4.336751	0.037180
H	-4.198868	-3.649086	-2.362991

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	C23	1.730335
S1	C22	1.727635
F2	C21	1.334229
F3	C24	1.336117
F4	C24	1.334281
F5	C24	1.321384
O6	C16	1.420965
O6	C22	1.310058
O7	C15	1.208657
N8	C11	1.473375
N8	C12	1.419930
N8	C15	1.360295
N9	N10	1.341065
N9	C22	1.293101
N10	C23	1.282361
C11	C13	1.523973
C11	C14	1.520907
C11	H25	1.089095
C12	C17	1.392272
C12	C18	1.389649
C13	H28	1.091335
C13	H27	1.090569
C13	H26	1.089620
C14	H31	1.090574
C14	H29	1.090257
C14	H30	1.090172
C15	C16	1.533269
C16	H33	1.090829
C16	H32	1.089261
C17	C19	1.384776
C17	H34	1.081834
C18	C20	1.385688
C18	H35	1.082064
C19	C21	1.382076
C19	H36	1.081566
C20	C21	1.381433
C20	H37	1.081406
C23	C24	1.495049

Total SCF energy

	Value	Units
Total Energy	-1653.72993421	Eh
Nuclear Repulsion	2306.14779385	Eh
Electronic Energy	-3959.87772806	Eh
One Electron Energy	-6858.37179554	Eh
Two Electron Energy	2898.49406748	Eh
Potential Energy	-3302.16665430	Eh
Kinetic Energy	1648.43672009	Eh
Virial Ratio	2.00321105
Dispersion correction	-0.019437669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.66060	44.40400	-1.25660
y	-10.40561	9.85515	-0.55046
z	3.30232	-4.10896	-0.80664
μ [Debye]			4.04514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.72993421	Eh
Nuclear Repulsion	2306.14779385	Eh
Dispersion correction	-0.019437669	Eh

Report data

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