fenpropimorph_CONF14_gas

Title:	fenpropimorph_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437521
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_CONF14_gas
O	0.088879	2.864305	0.247018
N	1.968936	0.777662	0.406246
C	3.228860	0.080170	0.361057
C	3.174409	-1.281013	-0.334044
C	1.907019	1.802963	1.421162
C	1.536827	1.297157	-0.870276
C	0.498224	2.377812	1.503114
C	0.132393	1.869150	-0.751778
C	2.167888	-2.239898	0.319168
C	4.569146	-1.900742	-0.323794
C	0.404375	3.517178	2.495547
C	-0.347453	2.484020	-2.048762
C	0.712922	-1.914110	0.116642
C	-3.496643	-0.918122	-0.449782
C	-2.029044	-1.293199	-0.279150
C	-0.122438	-1.612402	1.186880
C	0.142622	-1.931453	-1.148469
C	-1.458636	-1.315343	0.994943
C	-1.197145	-1.618551	-1.344700
C	-3.915514	-0.873589	-1.918800
C	-3.741504	0.471545	0.153872
C	-4.370979	-1.952349	0.270747
H	3.554759	-0.088861	1.393846
H	4.022742	0.689334	-0.109977
H	2.888848	-1.140460	-1.382593
H	2.624648	2.625026	1.237276
H	2.165478	1.361823	2.388289
H	1.517160	0.493465	-1.608344
H	2.224296	2.076022	-1.252468
H	-0.172131	1.560968	1.816183
H	-0.534516	1.038953	-0.476683
H	2.354771	-3.244263	-0.075511
H	2.383745	-2.298904	1.390900
H	4.902669	-2.106261	0.696164
H	5.304973	-1.238944	-0.782840
H	4.589340	-2.844312	-0.870135
H	-0.610199	3.912536	2.536306
H	0.672002	3.177426	3.496572
H	1.074540	4.333519	2.222904
H	-1.351809	2.892481	-1.936108
H	0.310215	3.290056	-2.377591
H	-0.380422	1.728245	-2.834330
H	0.286399	-1.594303	2.190179
H	0.751024	-2.188847	-2.009004
H	-2.064496	-1.081295	1.862270
H	-1.582700	-1.634847	-2.355048
H	-3.808993	-1.843649	-2.407405
H	-3.336737	-0.141939	-2.485656
H	-4.965620	-0.587563	-1.996195
H	-3.516928	0.504248	1.220206
H	-4.787029	0.763023	0.032731
H	-3.124488	1.228427	-0.333537
H	-4.219795	-2.949842	-0.144179
H	-5.429280	-1.702052	0.168869
H	-4.147228	-2.002761	1.336862

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	1.410610
O1	C7	1.407841
N2	C3	1.440814
N2	C6	1.444334
N2	C5	1.443998
C3	H24	1.105985
C3	H23	1.096100
C3	C4	1.529362
C4	C10	1.526257
C4	H25	1.095790
C4	C9	1.535979
C5	H26	1.106613
C5	H27	1.093956
C5	C7	1.523769
C6	H28	1.091353
C6	H29	1.106939
C6	C8	1.521070
C7	C11	1.513898
C7	H30	1.102099
C8	C12	1.513435
C8	H31	1.099851
C9	H32	1.095192
C9	H33	1.094845
C9	C13	1.504686
C10	H35	1.090936
C10	H36	1.090514
C10	H34	1.092607
C11	H39	1.090811
C11	H38	1.090462
C11	H37	1.089647
C12	H42	1.090596
C12	H40	1.090074
C12	H41	1.091032
C13	C17	1.387822
C13	C16	1.390778
C14	C15	1.524351
C14	C20	1.528218
C14	C22	1.534031
C14	C21	1.534773
C15	C19	1.390434
C15	C18	1.396126
C16	C18	1.382212
C16	H43	1.083552
C17	H44	1.084862
C17	C19	1.389745
C18	H45	1.083559
C19	H46	1.081537
C20	H49	1.091111
C20	H47	1.091374
C20	H48	1.091614
C21	H52	1.091397
C21	H50	1.090217
C21	H51	1.092134
C22	H53	1.090877
C22	H54	1.092259
C22	H55	1.090508

Total SCF energy

	Value	Units
Total Energy	-912.07184598	Eh
Nuclear Repulsion	2011.67904238	Eh
Electronic Energy	-2923.75088836	Eh
One Electron Energy	-5233.34421285	Eh
Two Electron Energy	2309.59332449	Eh
Potential Energy	-1819.69517222	Eh
Kinetic Energy	907.62332624	Eh
Virial Ratio	2.00490128
Dispersion correction	-0.032294575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.25379	2.54826	0.29446
y	2.82137	-3.17753	-0.35616
z	-1.39535	1.44180	0.04645
μ [Debye]			1.18054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07184598	Eh
Final Single Point Energy	-912.10414055
Nuclear Repulsion	2011.67904238	Eh
Dispersion correction	-0.032294575	Eh

Report data

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