fenpropimorph_CONF92_gas

Title:	fenpropimorph_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437501
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_CONF92_gas
O	1.927841	4.181406	-0.858906
N	2.234068	1.453031	-0.225669
C	1.955561	0.184059	0.418496
C	2.156571	-1.006648	-0.518768
C	1.124233	1.916057	-1.031581
C	2.640735	2.488501	0.698723
C	1.492217	3.196084	-1.766640
C	3.008095	3.754651	-0.062010
C	1.638656	-2.302221	0.120616
C	3.620894	-1.140265	-0.913808
C	0.316133	3.761926	-2.535588
C	3.377672	4.892403	0.866172
C	0.148477	-2.322464	0.316683
C	-4.188515	-2.264826	0.778847
C	-2.669709	-2.289817	0.647905
C	-0.430144	-2.257011	1.575114
C	-0.709637	-2.381284	-0.779776
C	-1.810397	-2.240814	1.738677
C	-2.081939	-2.364267	-0.616961
C	-4.643788	-2.183495	2.235932
C	-4.775958	-3.542402	0.165038
C	-4.739065	-1.040308	0.035832
H	0.940223	0.167052	0.846125
H	2.644886	0.067577	1.262167
H	1.572552	-0.836709	-1.430499
H	0.221661	2.093452	-0.417444
H	0.860436	1.152462	-1.766858
H	3.514723	2.143214	1.257693
H	1.853284	2.727305	1.437381
H	2.307601	2.954022	-2.467767
H	3.869576	3.515083	-0.706797
H	1.932129	-3.143761	-0.514272
H	2.142566	-2.460109	1.079933
H	3.993739	-0.205801	-1.330712
H	3.764080	-1.926317	-1.656915
H	4.238869	-1.390261	-0.047593
H	0.596150	4.672437	-3.064263
H	-0.040398	3.041884	-3.272647
H	-0.511472	3.999513	-1.866028
H	2.549687	5.143420	1.530419
H	4.236251	4.621059	1.481018
H	3.640080	5.786071	0.300739
H	0.205607	-2.214157	2.452171
H	-0.296196	-2.444623	-1.780289
H	-2.204403	-2.187619	2.744259
H	-2.706838	-2.411556	-1.500787
H	-4.285031	-1.276995	2.726223
H	-4.306494	-3.041923	2.819324
H	-5.733643	-2.168236	2.283753
H	-4.526165	-3.642931	-0.891633
H	-5.865079	-3.540935	0.244168
H	-4.403314	-4.430831	0.676634
H	-4.336614	-0.115356	0.450987
H	-5.827346	-0.999579	0.116431
H	-4.490822	-1.059574	-1.025831

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	1.408761
O1	C8	1.408585
N2	C5	1.447626
N2	C6	1.446401
N2	C3	1.450105
C3	H23	1.101847
C3	H24	1.095681
C3	C4	1.528611
C4	C10	1.522548
C4	H25	1.095998
C4	C9	1.534782
C5	C7	1.521247
C5	H27	1.092382
C5	H26	1.106015
C6	H29	1.105768
C6	H28	1.093401
C6	C8	1.522105
C7	H30	1.102281
C7	C11	1.514804
C8	H31	1.102403
C8	C12	1.514130
C9	H32	1.094257
C9	H33	1.095054
C9	C13	1.503159
C10	H34	1.089057
C10	H35	1.091141
C10	H36	1.093032
C11	H37	1.089466
C11	H38	1.090335
C11	H39	1.090728
C12	H42	1.089594
C12	H41	1.090331
C12	H40	1.090776
C13	C16	1.386627
C13	C17	1.393572
C14	C15	1.524645
C14	C21	1.534292
C14	C20	1.528720
C14	C22	1.534477
C15	C18	1.389461
C15	C19	1.396747
C16	C18	1.390005
C16	H43	1.084087
C17	C19	1.382032
C17	H44	1.084422
C18	H45	1.081326
C19	H46	1.083459
C20	H47	1.091253
C20	H49	1.091010
C20	H48	1.091335
C21	H51	1.091993
C21	H50	1.090439
C21	H52	1.090825
C22	H54	1.092021
C22	H55	1.090470
C22	H53	1.090806

Total SCF energy

	Value	Units
Total Energy	-912.07513374	Eh
Nuclear Repulsion	1860.63066319	Eh
Electronic Energy	-2772.70579694	Eh
One Electron Energy	-4930.97606796	Eh
Two Electron Energy	2158.27027102	Eh
Potential Energy	-1819.68794914	Eh
Kinetic Energy	907.61281539	Eh
Virial Ratio	2.00491654
Dispersion correction	-0.025992929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.41571	4.33183	-0.08388
y	2.08123	-2.44815	-0.36693
z	0.00236	0.08655	0.08891
μ [Debye]			0.98304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07513374	Eh
Final Single Point Energy	-912.10112667
Nuclear Repulsion	1860.63066319	Eh
Dispersion correction	-0.025992929	Eh

Report data

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