bitertanol_RR_CONF61_gas

Title:	bitertanol_RR_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210642
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF61_gas
O	-3.626085	-1.544428	-1.196664
O	-1.047994	-1.322707	-0.205669
N	-2.019560	0.795165	-0.291872
N	-2.390273	0.956088	-1.567754
N	-1.778446	2.919233	-0.687148
C	-4.601143	-0.622993	0.861581
C	-3.377029	-1.252870	0.142724
C	-2.044226	-0.508150	0.335012
C	-5.121752	0.651215	0.192518
C	-5.716437	-1.674294	0.818808
C	-4.272715	-0.329715	2.327855
C	0.258027	-0.965770	-0.077934
C	-1.650532	1.981407	0.213700
C	0.779571	-0.272166	1.006657
C	1.107844	-1.373977	-1.099190
C	-2.232244	2.241936	-1.760901
C	3.003391	-0.398019	0.048495
C	2.137146	0.005585	1.059182
C	2.459538	-1.098251	-1.028856
C	4.445714	-0.098221	0.114831
C	5.391686	-1.057220	-0.245707
C	4.897495	1.150582	0.540027
C	6.747094	-0.776430	-0.183907
C	6.252804	1.431529	0.605138
C	7.183519	0.469172	0.242682
H	-3.205948	-2.216227	0.642084
H	-1.888576	-0.333016	1.403988
H	-6.061353	0.949206	0.661592
H	-4.443397	1.499042	0.288551
H	-5.328700	0.498297	-0.866489
H	-6.616299	-1.294790	1.305918
H	-5.423707	-2.590612	1.336582
H	-5.975769	-1.939462	-0.205077
H	-3.814632	-1.189364	2.824289
H	-5.183654	-0.090805	2.878531
H	-3.605313	0.526741	2.447893
H	-3.421062	-0.765295	-1.732564
H	-1.302848	2.110693	1.226967
H	0.157575	0.033608	1.837821
H	0.694477	-1.902285	-1.948026
H	-2.453232	2.708051	-2.707920
H	2.530067	0.524038	1.924702
H	3.100684	-1.405505	-1.845419
H	5.064099	-2.042491	-0.553436
H	4.179416	1.919420	0.797099
H	7.465117	-1.536956	-0.461479
H	6.582539	2.409537	0.930402
H	8.241827	0.688515	0.291536

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	1.393196
O1	H37	0.967611
O2	C8	1.395821
O2	C12	1.359931
N3	C8	1.446452
N3	C13	1.341251
N3	N4	1.338357
N4	C16	1.309841
N5	C16	1.348187
N5	C13	1.306678
C6	C7	1.553047
C6	C10	1.533279
C6	C11	1.530959
C6	C9	1.530453
C7	C8	1.538813
C7	H26	1.098493
C8	H27	1.094353
C9	H28	1.091641
C9	H29	1.090045
C9	H30	1.089820
C10	H32	1.092437
C10	H31	1.091353
C10	H33	1.088994
C11	H34	1.093290
C11	H36	1.092406
C11	H35	1.090932
C12	C15	1.389887
C12	C14	1.389040
C13	H38	1.079032
C14	C18	1.386692
C14	H39	1.082225
C15	C19	1.381321
C15	H40	1.081898
C16	H41	1.078399
C17	C20	1.474644
C17	C19	1.395273
C17	C18	1.390958
C18	H42	1.082730
C19	H43	1.082704
C20	C21	1.394464
C20	C22	1.394420
C21	C23	1.385566
C21	H44	1.082945
C22	C24	1.385653
C22	H45	1.082975
C23	C25	1.387072
C23	H46	1.082129
C24	C25	1.386988
C24	H47	1.082137
C25	H48	1.081903

Total SCF energy

	Value	Units
Total Energy	-1090.75540737	Eh
Nuclear Repulsion	2148.09897949	Eh
Electronic Energy	-3238.85438686	Eh
One Electron Energy	-5748.15872968	Eh
Two Electron Energy	2509.30434282	Eh
Potential Energy	-2176.78441083	Eh
Kinetic Energy	1086.02900346	Eh
Virial Ratio	2.00435201
Dispersion correction	-0.024871786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.89119	20.14130	0.25011
y	-2.35249	2.48975	0.13726
z	9.67642	-8.72015	0.95628
μ [Debye]			2.53654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75540737	Eh
Nuclear Repulsion	2148.09897949	Eh
Dispersion correction	-0.024871786	Eh

Report data

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