bitertanol_RR_CONF10_gas

Title:	bitertanol_RR_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210679
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF10_gas
O	-4.599083	0.433354	-0.313289
O	-1.258255	-0.523202	-0.826986
N	-2.206143	1.547124	-0.369545
N	-2.493398	2.444331	0.578281
N	-2.301960	3.442801	-1.417545
C	-3.874790	-1.696967	0.657639
C	-3.575382	-0.518580	-0.300998
C	-2.193718	0.138222	-0.040728
C	-4.152455	-1.197176	2.078570
C	-5.117731	-2.422104	0.135279
C	-2.710213	-2.690126	0.692468
C	0.067688	-0.423717	-0.527717
C	-2.110631	2.155006	-1.558535
C	0.904899	-1.287042	-1.225691
C	0.606823	0.463591	0.394936
C	-2.537205	3.568384	-0.097580
C	2.834648	-0.378162	-0.082155
C	2.267271	-1.259272	-1.003827
C	1.978276	0.473055	0.607184
C	4.291734	-0.343891	0.142460
C	5.179962	-0.424810	-0.929517
C	4.816057	-0.225660	1.429100
C	6.549460	-0.389179	-0.722044
C	6.185391	-0.186971	1.637606
C	7.058122	-0.269052	0.562726
H	-3.539112	-0.914856	-1.321927
H	-1.934560	0.093614	1.023546
H	-3.322209	-0.625384	2.499291
H	-5.050491	-0.579413	2.133538
H	-4.318378	-2.044075	2.745727
H	-5.975515	-1.754355	0.061995
H	-5.388649	-3.245327	0.799011
H	-4.939639	-2.846035	-0.855373
H	-2.431499	-3.027022	-0.306989
H	-2.999280	-3.573139	1.265389
H	-1.815323	-2.286104	1.169451
H	-4.619017	0.909158	0.523180
H	-1.888911	1.637665	-2.478127
H	0.477492	-1.984722	-1.933912
H	-0.004637	1.173959	0.934445
H	-2.740235	4.512795	0.382497
H	2.900442	-1.954968	-1.539775
H	2.386567	1.192253	1.305723
H	4.794425	-0.489215	-1.939476
H	4.145388	-0.188511	2.278545
H	7.221227	-0.445072	-1.568577
H	6.571767	-0.101467	2.644776
H	8.127353	-0.239372	0.725151

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	1.397960
O1	H37	0.962532
O2	C8	1.389523
O2	C12	1.362932
N3	C8	1.446817
N3	C13	1.338783
N3	N4	1.336364
N4	C16	1.312327
N5	C16	1.346632
N5	C13	1.309542
C6	C7	1.548298
C6	C9	1.531644
C6	C11	1.530953
C6	C10	1.530878
C7	C8	1.551813
C7	H26	1.095740
C8	H27	1.096281
C9	H28	1.092365
C9	H29	1.091385
C9	H30	1.090810
C10	H33	1.092166
C10	H32	1.091619
C10	H31	1.089519
C11	H36	1.091593
C11	H35	1.091563
C11	H34	1.090915
C12	C14	1.390475
C12	C15	1.388982
C13	H38	1.078170
C14	C18	1.380599
C14	H39	1.082133
C15	C19	1.387812
C15	H40	1.081469
C16	H41	1.078706
C17	C20	1.474695
C17	C18	1.395618
C17	C19	1.390371
C18	H42	1.082654
C19	H43	1.082545
C20	C21	1.394500
C20	C22	1.394394
C21	C23	1.385583
C21	H44	1.082961
C22	C24	1.385658
C22	H45	1.082928
C23	C25	1.387012
C23	H46	1.082134
C24	C25	1.386998
C24	H47	1.082122
C25	H48	1.081905

Total SCF energy

	Value	Units
Total Energy	-1090.75607024	Eh
Nuclear Repulsion	2136.29841501	Eh
Electronic Energy	-3227.05448525	Eh
One Electron Energy	-5724.51099961	Eh
Two Electron Energy	2497.45651435	Eh
Potential Energy	-2176.77753811	Eh
Kinetic Energy	1086.02146787	Eh
Virial Ratio	2.00435958
Dispersion correction	-0.024405763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.04040	13.43369	0.39329
y	-15.87762	14.76739	-1.11023
z	8.27477	-7.67654	0.59823
μ [Debye]			3.35782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75607024	Eh
Nuclear Repulsion	2136.29841501	Eh
Dispersion correction	-0.024405763	Eh

Report data

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