diflumetorim_CONF123_gas

Title:	diflumetorim_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/222773
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16ClF2N3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
diflumetorim_CONF123_gas
Cl	3.746581	-0.769957	-1.877461
F	-5.639294	0.410481	0.563370
F	-5.103747	-1.076546	-0.904902
O	-4.111774	-1.134469	1.095717
N	1.680174	1.024233	-0.628121
N	2.175255	0.440996	1.539852
N	3.899646	-1.093257	2.062320
C	0.553294	1.828157	-0.217633
C	0.233231	2.863828	-1.303417
C	-0.665936	1.001948	0.137095
C	-0.212117	2.291953	-2.642682
C	-1.588663	1.509813	1.043625
C	-0.920319	-0.234098	-0.442025
C	2.418323	0.305938	0.239233
C	-2.746907	0.818595	1.354512
C	-2.077828	-0.937413	-0.144654
C	-2.986756	-0.405080	0.752192
C	3.435671	-0.567639	-0.186265
C	4.164091	-1.255942	0.762571
C	2.925224	-0.260375	2.368400
C	5.260146	-2.200953	0.391263
C	-5.253824	-0.876548	0.420938
H	0.852009	2.374929	0.680057
H	-0.555416	3.510706	-0.915303
H	1.111916	3.499237	-1.439915
H	-0.458587	3.097497	-3.333209
H	-1.097070	1.664970	-2.539167
H	0.562004	1.695268	-3.130339
H	-1.396832	2.461172	1.526143
H	-0.207172	-0.667033	-1.132215
H	-3.445862	1.216863	2.076757
H	-2.263491	-1.902919	-0.595685
H	2.711242	-0.134469	3.424533
H	6.038635	-1.699491	-0.184962
H	5.701931	-2.615760	1.292996
H	4.884994	-3.018845	-0.225332
H	-6.034222	-1.533663	0.803323
H	1.856546	0.900385	-1.609577

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	C18	1.731399
F2	C22	1.351043
F3	C22	1.349212
O4	C17	1.384082
O4	C22	1.351343
N5	C8	1.443833
N5	C14	1.346519
N5	H38	1.004839
N6	C14	1.330012
N6	C20	1.319419
N7	C19	1.336318
N7	C20	1.317906
C8	C9	1.534269
C8	C10	1.514918
C8	H23	1.092720
C9	C11	1.522828
C9	H25	1.092915
C9	H24	1.091351
C10	C12	1.389658
C10	C13	1.388489
C11	H28	1.092294
C11	H27	1.089479
C11	H26	1.089255
C12	C15	1.384183
C12	H29	1.083839
C13	C16	1.386690
C13	H30	1.082762
C14	C18	1.406834
C15	C17	1.384810
C15	H31	1.081107
C16	C17	1.383424
C16	H32	1.081712
C18	C19	1.380089
C19	C21	1.494072
C20	H33	1.084923
C21	H36	1.090814
C21	H34	1.090662
C21	H35	1.086444
C22	H37	1.089513

Total SCF energy

	Value	Units
Total Energy	-1480.73992527	Eh
Nuclear Repulsion	1938.23900346	Eh
Electronic Energy	-3418.97892873	Eh
One Electron Energy	-5881.47958348	Eh
Two Electron Energy	2462.50065475	Eh
Potential Energy	-2956.72376632	Eh
Kinetic Energy	1475.98384105	Eh
Virial Ratio	2.00322231
Dispersion correction	-0.018396807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.28179	-12.35648	-0.07469
y	9.84158	-9.49295	0.34863
z	-2.51066	1.88948	-0.62119
μ [Debye]			1.82052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1480.73992527	Eh
Nuclear Repulsion	1938.23900346	Eh
Dispersion correction	-0.018396807	Eh

Report data

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