fenpropimorph_CONF73_gas

Title:	fenpropimorph_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437506
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H33NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
fenpropimorph_CONF73_gas
O	2.073439	4.254931	-0.347152
N	2.243889	1.458373	-0.050382
C	1.877603	0.131591	0.403632
C	2.088185	-0.943679	-0.661607
C	1.233063	2.062536	-0.892586
C	2.590775	2.351432	1.033491
C	1.710593	3.410032	-1.414735
C	3.061797	3.689464	0.482512
C	1.565085	-2.301983	-0.173429
C	3.556964	-1.037978	-1.052318
C	0.641790	4.117028	-2.221276
C	3.372622	4.683611	1.581226
C	0.075913	-2.344248	0.025895
C	-4.258773	-2.367721	0.516160
C	-2.740743	-2.360941	0.373927
C	-0.788199	-2.329494	-1.067142
C	-0.495910	-2.374482	1.288940
C	-2.159964	-2.337717	-0.896119
C	-1.874947	-2.381947	1.460679
C	-4.838562	-1.113943	-0.152106
C	-4.703268	-2.376400	1.978906
C	-4.827657	-3.619205	-0.165063
H	0.839646	0.104870	0.772816
H	2.513352	-0.119973	1.260219
H	1.512768	-0.675583	-1.555323
H	0.277376	2.197481	-0.352566
H	1.026886	1.410732	-1.744707
H	3.399837	1.902842	1.616586
H	1.745674	2.523215	1.725888
H	2.590197	3.225578	-2.053166
H	3.973736	3.500710	-0.107698
H	1.854569	-3.066061	-0.901252
H	2.073244	-2.568540	0.759238
H	3.707829	-1.746071	-1.868670
H	4.164483	-1.375225	-0.208510
H	3.936964	-0.067369	-1.366910
H	0.345773	3.513089	-3.079505
H	-0.246120	4.305138	-1.616401
H	1.005971	5.073747	-2.594576
H	4.168035	4.306205	2.224690
H	3.704125	5.633430	1.162703
H	2.495592	4.873887	2.201075
H	-0.379767	-2.315749	-2.071656
H	0.144397	-2.390511	2.163550
H	-2.789797	-2.328930	-1.777720
H	-2.262955	-2.404877	2.469673
H	-4.601999	-1.068210	-1.215697
H	-4.449164	-0.206025	0.310507
H	-5.926494	-1.098392	-0.059260
H	-4.351405	-3.263253	2.508601
H	-5.792723	-2.376453	2.035658
H	-4.350413	-1.495973	2.518656
H	-4.582953	-3.654940	-1.227234
H	-5.916113	-3.641731	-0.079487
H	-4.435686	-4.528232	0.293064

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.408881
O1	C7	1.408987
N2	C3	1.449360
N2	C5	1.447788
N2	C6	1.446605
C3	H23	1.101983
C3	C4	1.528164
C3	H24	1.095994
C4	C9	1.535233
C4	C10	1.522780
C4	H25	1.096225
C5	C7	1.521979
C5	H27	1.092459
C5	H26	1.105970
C6	H28	1.093533
C6	C8	1.521765
C6	H29	1.105947
C7	H30	1.102416
C7	C11	1.514164
C8	C12	1.513973
C8	H31	1.102546
C9	H33	1.095055
C9	H32	1.094231
C9	C13	1.503047
C10	H36	1.088784
C10	H34	1.091140
C10	H35	1.093081
C11	H38	1.090708
C11	H37	1.090379
C11	H39	1.089629
C12	H41	1.089593
C12	H40	1.090488
C12	H42	1.090688
C13	C16	1.393426
C13	C17	1.386787
C14	C15	1.524694
C14	C22	1.534244
C14	C21	1.528816
C14	C20	1.534501
C15	C19	1.389631
C15	C18	1.396732
C16	C18	1.382409
C16	H43	1.084460
C17	C19	1.389710
C17	H44	1.084063
C18	H45	1.083507
C19	H46	1.081270
C20	H49	1.091997
C20	H48	1.090851
C20	H47	1.090541
C21	H51	1.090932
C21	H50	1.091280
C21	H52	1.091324
C22	H55	1.090803
C22	H54	1.092047
C22	H53	1.090580

Total SCF energy

	Value	Units
Total Energy	-912.07523812	Eh
Nuclear Repulsion	1855.70189464	Eh
Electronic Energy	-2767.77713276	Eh
One Electron Energy	-4921.11950892	Eh
Two Electron Energy	2153.34237617	Eh
Potential Energy	-1819.68374301	Eh
Kinetic Energy	907.60850490	Eh
Virial Ratio	2.00492143
Dispersion correction	-0.025906995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.37372	4.27678	-0.09694
y	1.98361	-2.35757	-0.37396
z	0.20219	-0.16554	0.03665
μ [Debye]			0.98637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07523812	Eh
Final Single Point Energy	-912.10114511
Nuclear Repulsion	1855.70189464	Eh
Dispersion correction	-0.025906995	Eh

Report data

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