bitertanol_RS_CONF94_gas

Title:	bitertanol_RS_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210473
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF94_gas
O	3.371389	1.908285	1.441645
O	1.203804	0.469881	1.265976
N	1.960438	-0.901262	-0.452982
N	2.462857	-1.988755	0.140162
N	1.340716	-2.557498	-1.717301
C	4.507396	1.067649	-0.462590
C	3.467261	0.762445	0.639324
C	2.052829	0.405358	0.142121
C	4.114159	2.298269	-1.284756
C	5.843389	1.345377	0.238580
C	4.715299	-0.122255	-1.403968
C	-0.134409	0.374591	0.992000
C	1.278294	-1.263950	-1.552417
C	-0.831210	1.474615	0.512392
C	-0.789806	-0.828763	1.201056
C	2.075052	-2.954226	-0.654885
C	-2.864472	0.163085	0.440746
C	-2.184169	1.363505	0.239346
C	-2.144791	-0.925289	0.931682
C	-4.304872	0.048151	0.142180
C	-4.814312	-1.089514	-0.482954
C	-5.188653	1.073990	0.475572
C	-6.166487	-1.198975	-0.764865
C	-6.540623	0.966466	0.191883
C	-7.035167	-0.170985	-0.429109
H	3.831805	-0.101096	1.216247
H	1.721142	1.115569	-0.624616
H	3.986462	3.182498	-0.662186
H	4.893123	2.518014	-2.016798
H	3.192190	2.146532	-1.850731
H	6.620248	1.541806	-0.502779
H	6.166272	0.483865	0.827894
H	5.789127	2.206001	0.902884
H	3.873664	-0.289231	-2.076125
H	4.899267	-1.049231	-0.859615
H	5.585776	0.065358	-2.034691
H	2.765596	1.726676	2.164719
H	0.764031	-0.557583	-2.186372
H	-0.318361	2.416228	0.357798
H	-0.239219	-1.679379	1.581758
H	2.330284	-3.984768	-0.463497
H	-2.714592	2.219881	-0.157299
H	-2.653716	-1.861468	1.122280
H	-4.141636	-1.886706	-0.774429
H	-4.818445	1.954779	0.985550
H	-6.541037	-2.087178	-1.256628
H	-7.211372	1.770486	0.465350
H	-8.090921	-0.255931	-0.649713

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	1.402091
O1	H37	0.960626
O2	C8	1.409985
O2	C12	1.369291
N3	C8	1.438728
N3	C13	1.343734
N3	N4	1.336744
N4	C16	1.309438
N5	C16	1.351063
N5	C13	1.305507
C6	C7	1.545718
C6	C10	1.534161
C6	C11	1.531433
C6	C9	1.531345
C7	C8	1.541214
C7	H26	1.100652
C8	H27	1.096495
C9	H30	1.092419
C9	H29	1.091310
C9	H28	1.088926
C10	H32	1.092587
C10	H31	1.091654
C10	H33	1.088539
C11	H36	1.091210
C11	H35	1.090619
C11	H34	1.089966
C12	C14	1.387663
C12	C15	1.386113
C13	H38	1.079500
C14	C18	1.384701
C14	H39	1.083304
C15	C19	1.384870
C15	H40	1.082417
C16	H41	1.078791
C17	C20	1.475501
C17	C18	1.394411
C17	C19	1.394101
C18	H42	1.082615
C19	H43	1.082480
C20	C21	1.394490
C20	C22	1.394477
C21	C23	1.385580
C21	H44	1.083035
C22	C24	1.385591
C22	H45	1.083015
C23	C25	1.387119
C23	H46	1.082138
C24	C25	1.387083
C24	H47	1.082191
C25	H48	1.081896

Total SCF energy

	Value	Units
Total Energy	-1090.75583831	Eh
Nuclear Repulsion	2154.80402492	Eh
Electronic Energy	-3245.55986322	Eh
One Electron Energy	-5761.82666620	Eh
Two Electron Energy	2516.26680297	Eh
Potential Energy	-2176.77945244	Eh
Kinetic Energy	1086.02361413	Eh
Virial Ratio	2.00435739
Dispersion correction	-0.025109384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.93874	-19.51557	-0.57683
y	8.69166	-8.16471	0.52694
z	-5.91130	5.78435	-0.12696
μ [Debye]			2.01191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75583831	Eh
Final Single Point Energy	-1090.78094769
Nuclear Repulsion	2154.80402492	Eh
Dispersion correction	-0.025109384	Eh

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