bitertanol_RR_CONF62_water

Title:	bitertanol_RR_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438678
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF62_water
O	-3.561053	-1.480077	-1.275115
O	-1.047072	-1.233162	-0.261116
N	-2.048459	0.876005	-0.239834
N	-2.327531	1.083558	-1.533233
N	-1.984269	3.033231	-0.483377
C	-4.624769	-0.617361	0.777103
C	-3.368936	-1.211779	0.092587
C	-2.052722	-0.453910	0.329380
C	-5.152071	0.660373	0.119869
C	-5.722287	-1.683048	0.685250
C	-4.336462	-0.348462	2.255088
C	0.265253	-0.901419	-0.109313
C	-1.849460	2.047705	0.368595
C	0.761155	-0.035021	0.856678
C	1.144490	-1.517208	-0.995362
C	-2.278358	2.386643	-1.628035
C	3.020323	-0.387303	0.037938
C	2.125248	0.216477	0.916437
C	2.500979	-1.267732	-0.913889
C	4.468048	-0.109106	0.106721
C	4.937900	1.182123	0.353487
C	5.400726	-1.131249	-0.078912
C	6.299030	1.443407	0.410834
C	6.761636	-0.870209	-0.020233
C	7.216940	0.418582	0.223951
H	-3.200934	-2.183722	0.570696
H	-1.891249	-0.336498	1.403736
H	-4.497164	1.521467	0.253160
H	-5.339687	0.533457	-0.947277
H	-6.106898	0.929058	0.575915
H	-5.987788	-1.906377	-0.348101
H	-6.627026	-1.337964	1.188664
H	-5.416920	-2.617594	1.162052
H	-5.263705	-0.117144	2.781407
H	-3.669803	0.502364	2.409262
H	-3.891512	-1.216639	2.747190
H	-3.496546	-0.649795	-1.767218
H	-1.618976	2.139616	1.418331
H	0.125661	0.436662	1.592595
H	0.759624	-2.188437	-1.752250
H	-2.459118	2.892140	-2.563069
H	2.489152	0.885217	1.686056
H	3.160806	-1.749016	-1.624571
H	4.235550	1.996500	0.480942
H	5.062383	-2.145244	-0.252173
H	6.642527	2.453087	0.593882
H	7.467738	-1.678257	-0.159641
H	8.278596	0.622496	0.267869

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	1.406948
O1	H37	0.967313
O2	C12	1.362092
O2	C8	1.402587
N3	C13	1.335166
N3	N4	1.339343
N3	C8	1.446616
N4	C16	1.307454
N5	C13	1.309691
N5	C16	1.347147
C6	C10	1.532538
C6	C11	1.529662
C6	C7	1.548874
C6	C9	1.530558
C7	C8	1.537158
C7	H26	1.096123
C8	H27	1.092749
C9	H28	1.090024
C9	H30	1.091725
C9	H29	1.090921
C10	H32	1.091358
C10	H33	1.092687
C10	H31	1.090037
C11	H36	1.092646
C11	H35	1.091837
C11	H34	1.091008
C12	C15	1.391882
C12	C14	1.389137
C13	H38	1.078664
C14	C18	1.388370
C14	H39	1.080699
C15	C19	1.381643
C15	H40	1.082381
C16	H41	1.078188
C17	C20	1.475816
C17	C19	1.396728
C17	C18	1.391930
C18	H42	1.082568
C19	H43	1.082624
C20	C21	1.396040
C20	C22	1.396110
C21	C23	1.387167
C21	H44	1.082936
C22	H45	1.082904
C22	C24	1.386961
C23	H46	1.082105
C23	C25	1.388434
C24	H47	1.082107
C24	C25	1.388492
C25	H48	1.081953

Solvation input


CPCM Dielectric	-0.03879317Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.77605570	Eh
Nuclear Repulsion	2145.15030603	Eh
Electronic Energy	-3235.92636173	Eh
One Electron Energy	-5743.00227350	Eh
Two Electron Energy	2507.07591176	Eh
Potential Energy	-2176.79463060	Eh
Kinetic Energy	1086.01857490	Eh
Virial Ratio	2.00438066
Dispersion correction	-0.024759554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.17226	20.20705	0.03479
y	-2.84387	3.09041	0.24654
z	9.13853	-7.35302	1.78551
μ [Debye]			4.58233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.7760557	Eh
Final Single Point Energy	-1090.80081526
CPCM Dielectric	-0.03879317	Eh
Nuclear Repulsion	2145.15030603	Eh
Dispersion correction	-0.024759554	Eh

Report data

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