fenpropimorph_CONF90_gas

Title:	fenpropimorph_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437503
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_CONF90_gas
O	2.068606	4.309891	-0.359448
N	2.247093	1.510928	-0.076320
C	1.891365	0.182447	0.381897
C	2.076786	-0.889048	-0.691799
C	1.214396	2.119243	-0.888314
C	2.623213	2.401283	1.000414
C	1.678797	3.467711	-1.419797
C	3.080092	3.740510	0.439521
C	1.572577	-2.250586	-0.193234
C	3.534215	-0.978552	-1.124064
C	0.589790	4.174953	-2.198843
C	3.427148	4.731060	1.530551
C	0.087127	-2.310175	0.029617
C	-4.239299	-2.434339	0.577187
C	-2.723702	-2.391443	0.416327
C	-0.465663	-2.388140	1.298985
C	-0.793336	-2.277157	-1.050001
C	-1.842092	-2.428352	1.489625
C	-2.161707	-2.316284	-0.860198
C	-4.791765	-3.669256	-0.146680
C	-4.852158	-1.167010	-0.033444
C	-4.665078	-2.510260	2.043449
H	0.861755	0.153475	0.773920
H	2.546166	-0.071786	1.223056
H	1.476751	-0.619675	-1.568809
H	0.275549	2.255352	-0.320002
H	0.981637	1.469832	-1.735231
H	3.447110	1.951304	1.561128
H	1.796586	2.572087	1.714707
H	2.542413	3.285225	-2.080111
H	3.973469	3.551676	-0.178244
H	1.856699	-3.013145	-0.924796
H	2.098388	-2.512184	0.730973
H	3.903493	-0.006241	-1.445872
H	3.662163	-1.683092	-1.947448
H	4.166784	-1.318444	-0.300030
H	-0.282918	4.361904	-1.572142
H	0.943473	5.131858	-2.581453
H	0.273284	3.570312	-3.049148
H	3.748316	5.680832	1.103981
H	2.570902	4.922589	2.178242
H	4.241379	4.349628	2.147364
H	0.187344	-2.420049	2.163733
H	-0.400378	-2.226294	-2.059416
H	-2.215214	-2.490469	2.502679
H	-2.804099	-2.291988	-1.732308
H	-4.371669	-4.587225	0.266403
H	-4.564899	-3.654712	-1.213151
H	-5.877778	-3.720414	-0.044330
H	-4.476469	-0.271074	0.462649
H	-5.939154	-1.177585	0.070035
H	-4.626901	-1.073032	-1.096202
H	-4.325386	-1.644174	2.613953
H	-4.287852	-3.409436	2.533412
H	-5.753599	-2.536364	2.112308

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	1.409131
O1	C7	1.409098
N2	C3	1.449609
N2	C5	1.447703
N2	C6	1.446912
C3	H23	1.102097
C3	C4	1.528171
C3	H24	1.095877
C4	C9	1.535115
C4	C10	1.522814
C4	H25	1.096244
C5	C7	1.522008
C5	H27	1.092328
C5	H26	1.105865
C6	H28	1.093475
C6	C8	1.522126
C6	H29	1.105758
C7	H30	1.102338
C7	C11	1.514279
C8	C12	1.513930
C8	H31	1.102458
C9	H33	1.095020
C9	H32	1.094260
C9	C13	1.503255
C10	H34	1.088722
C10	H35	1.091196
C10	H36	1.093024
C11	H37	1.090561
C11	H39	1.090314
C11	H38	1.089564
C12	H40	1.089577
C12	H42	1.090376
C12	H41	1.090571
C13	C17	1.393514
C13	C16	1.386705
C14	C15	1.524713
C14	C20	1.534347
C14	C22	1.528717
C14	C21	1.534467
C15	C19	1.396783
C15	C18	1.389448
C16	H43	1.084078
C16	C18	1.390150
C17	C19	1.382026
C17	H44	1.084399
C18	H45	1.081368
C19	H46	1.083436
C20	H47	1.090773
C20	H48	1.090431
C20	H49	1.092024
C21	H50	1.090849
C21	H51	1.091962
C21	H52	1.090425
C22	H55	1.091009
C22	H54	1.091275
C22	H53	1.091316

Total SCF energy

	Value	Units
Total Energy	-912.07525623	Eh
Nuclear Repulsion	1853.26541415	Eh
Electronic Energy	-2765.34067038	Eh
One Electron Energy	-4916.24448619	Eh
Two Electron Energy	2150.90381581	Eh
Potential Energy	-1819.68298828	Eh
Kinetic Energy	907.60773206	Eh
Virial Ratio	2.00492231
Dispersion correction	-0.025857679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.36550	4.27258	-0.09293
y	1.80473	-2.18412	-0.37939
z	0.21212	-0.17611	0.03601
μ [Debye]			0.99705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07525623	Eh
Final Single Point Energy	-912.10111391
Nuclear Repulsion	1853.26541415	Eh
Dispersion correction	-0.025857679	Eh

Report data

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