fenpropimorph_CONF27_gas

Title:	fenpropimorph_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437516
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_CONF27_gas
O	0.218946	2.996443	0.369337
N	2.006009	0.817854	0.463311
C	3.247087	0.101770	0.301642
C	3.113572	-1.270452	-0.358787
C	2.113100	1.916499	1.396859
C	1.434768	1.270268	-0.786585
C	0.755345	2.575342	1.600929
C	0.085887	1.927920	-0.543409
C	2.117801	-2.180832	0.377263
C	4.490862	-1.926110	-0.412540
C	0.841730	3.781349	2.512494
C	-0.522480	2.466775	-1.819692
C	0.660247	-1.896790	0.134857
C	-3.566370	-1.072522	-0.572210
C	-2.091577	-1.386836	-0.349362
C	-0.185091	-1.465372	1.151482
C	0.099228	-2.079888	-1.121481
C	-1.525802	-1.222706	0.916569
C	-1.245346	-1.824114	-1.361987
C	-4.009781	-1.357685	-2.007060
C	-3.810892	0.414137	-0.282629
C	-4.422973	-1.926044	0.372162
H	3.673843	-0.052275	1.299499
H	3.993124	0.696152	-0.258555
H	2.772598	-1.145458	-1.392481
H	2.839648	2.681422	1.063286
H	2.470225	1.532858	2.357115
H	1.282651	0.418727	-1.451136
H	2.104009	1.981275	-1.307847
H	0.088924	1.822429	2.053080
H	-0.581452	1.161850	-0.121885
H	2.317197	-3.214242	0.075087
H	2.328059	-2.139261	1.450465
H	5.217673	-1.291403	-0.921641
H	4.456406	-2.878049	-0.943405
H	4.873226	-2.124328	0.591524
H	-0.138356	4.238487	2.645285
H	1.212540	3.492308	3.496298
H	1.514651	4.536507	2.104488
H	-1.479597	2.948654	-1.620444
H	0.131175	3.197578	-2.297788
H	-0.697933	1.652074	-2.522934
H	0.218403	-1.301909	2.143143
H	0.718695	-2.432047	-1.939581
H	-2.139359	-0.882843	1.742458
H	-1.624123	-1.981291	-2.362698
H	-3.877985	-2.407482	-2.274465
H	-3.465313	-0.751246	-2.732800
H	-5.069256	-1.123401	-2.121501
H	-3.548727	0.680189	0.741841
H	-4.862708	0.669194	-0.429214
H	-3.217568	1.045458	-0.946251
H	-4.258471	-2.989777	0.196169
H	-5.484340	-1.719880	0.219192
H	-4.200949	-1.727924	1.421032

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	C7	1.407789
O1	C8	1.411578
N2	C3	1.441939
N2	C6	1.446802
N2	C5	1.445684
C3	H24	1.106202
C3	H23	1.096161
C3	C4	1.528720
C4	H25	1.095632
C4	C10	1.526337
C4	C9	1.536919
C5	H26	1.106458
C5	H27	1.093988
C5	C7	1.522898
C6	H28	1.090821
C6	H29	1.106855
C6	C8	1.520237
C7	C11	1.514221
C7	H30	1.102468
C8	C12	1.513068
C8	H31	1.099949
C9	H32	1.094991
C9	H33	1.094394
C9	C13	1.504628
C10	H35	1.090501
C10	H34	1.091005
C10	H36	1.092537
C11	H39	1.090667
C11	H38	1.090374
C11	H37	1.089577
C12	H41	1.090832
C12	H42	1.090445
C12	H40	1.089945
C13	C16	1.390771
C13	C17	1.388039
C14	C21	1.534211
C14	C15	1.524293
C14	C20	1.528635
C14	C22	1.534310
C15	C18	1.396288
C15	C19	1.390226
C16	C18	1.382598
C16	H43	1.083014
C17	C19	1.389656
C17	H44	1.084916
C18	H45	1.083537
C19	H46	1.081480
C20	H49	1.091088
C20	H47	1.091306
C20	H48	1.091289
C21	H51	1.092180
C21	H50	1.090437
C21	H52	1.091327
C22	H55	1.090263
C22	H54	1.091972
C22	H53	1.090671

Total SCF energy

	Value	Units
Total Energy	-912.07243751	Eh
Nuclear Repulsion	1997.36957256	Eh
Electronic Energy	-2909.44201007	Eh
One Electron Energy	-5204.67795890	Eh
Two Electron Energy	2295.23594883	Eh
Potential Energy	-1819.69802432	Eh
Kinetic Energy	907.62558681	Eh
Virial Ratio	2.00489943
Dispersion correction	-0.031669214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.27591	2.54069	0.26478
y	2.47184	-2.82686	-0.35501
z	-1.92151	1.95675	0.03524
μ [Debye]			1.12928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07243751	Eh
Final Single Point Energy	-912.10410673
Nuclear Repulsion	1997.36957256	Eh
Dispersion correction	-0.031669214	Eh

Report data

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