bitertanol_RR_CONF59_water

Title:	bitertanol_RR_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210533
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_RR_CONF59_water
O	-3.571022	-1.049551	-1.636865
O	-1.048360	-1.055941	-0.615420
N	-2.060228	0.962119	-0.018326
N	-2.352188	1.509625	-1.205234
N	-2.013074	3.105261	0.330663
C	-4.619272	-0.765920	0.577638
C	-3.366520	-1.149633	-0.248674
C	-2.051363	-0.472087	0.171238
C	-4.320853	-0.891613	2.072726
C	-5.157671	0.636162	0.281264
C	-5.713291	-1.776992	0.215923
C	0.267192	-0.804765	-0.365140
C	-1.864223	1.927986	0.883662
C	0.761184	-0.212119	0.789846
C	1.150620	-1.209162	-1.362214
C	-2.314163	2.790279	-0.944540
C	3.028653	-0.417007	-0.055743
C	2.129292	-0.020403	0.929679
C	2.510041	-1.023320	-1.202378
C	4.480781	-0.207325	0.102545
C	4.977527	0.972054	0.660595
C	5.390804	-1.184226	-0.306235
C	6.343168	1.168868	0.804293
C	6.756154	-0.987811	-0.161628
C	7.238358	0.189958	0.393830
H	-3.189320	-2.212471	-0.047703
H	-1.879693	-0.647206	1.236108
H	-5.244727	-0.802579	2.646749
H	-3.876501	-1.858558	2.320798
H	-3.650694	-0.110862	2.438758
H	-6.112623	0.769714	0.792970
H	-5.348278	0.792852	-0.781519
H	-4.508066	1.436738	0.634789
H	-5.998864	-1.708803	-0.834127
H	-6.609126	-1.594349	0.811880
H	-5.393860	-2.803441	0.410064
H	-3.532662	-0.117830	-1.893314
H	-1.625297	1.735878	1.918028
H	0.120067	0.085827	1.607073
H	0.764831	-1.665836	-2.264666
H	-2.506413	3.528954	-1.706165
H	2.493232	0.430860	1.843971
H	3.174787	-1.333727	-1.998520
H	4.292960	1.753697	0.966031
H	5.029485	-2.116100	-0.723290
H	6.708683	2.094089	1.230286
H	7.444477	-1.760860	-0.477417
H	8.303512	0.343720	0.505454

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	1.406738
O1	H37	0.967131
O2	C8	1.402045
O2	C12	1.362500
N3	C8	1.446707
N3	N4	1.339311
N3	C13	1.336001
N4	C16	1.307472
N5	C16	1.347595
N5	C13	1.309176
C6	C7	1.549004
C6	C11	1.532965
C6	C10	1.530864
C6	C9	1.529752
C7	C8	1.537866
C7	H26	1.096090
C8	H27	1.092742
C9	H29	1.092690
C9	H30	1.092092
C9	H28	1.091317
C10	H31	1.091610
C10	H32	1.091050
C10	H33	1.089903
C11	H36	1.092394
C11	H35	1.091349
C11	H34	1.090324
C12	C15	1.392170
C12	C14	1.388974
C13	H38	1.078844
C14	C18	1.388534
C14	H39	1.080584
C15	C19	1.381344
C15	H40	1.082499
C16	H41	1.078273
C17	C20	1.475702
C17	C19	1.396906
C17	C18	1.391834
C18	H42	1.082599
C19	H43	1.082627
C20	C22	1.396273
C20	C21	1.396106
C21	C23	1.387213
C21	H44	1.083000
C22	C24	1.386965
C22	H45	1.082994
C23	C25	1.388564
C23	H46	1.082176
C24	C25	1.388594
C24	H47	1.082181
C25	H48	1.081968

Solvation input


CPCM Dielectric	-0.03875742Eh
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	-1090.77603228	Eh
Nuclear Repulsion	2142.85489830	Eh
Electronic Energy	-3233.63093059	Eh
One Electron Energy	-5738.39747343	Eh
Two Electron Energy	2504.76654285	Eh
Potential Energy	-2176.78441878	Eh
Kinetic Energy	1086.00838650	Eh
Virial Ratio	2.00439006
Dispersion correction	-0.024707671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.09877	20.12475	0.02598
y	-5.23428	4.97189	-0.26239
z	8.12561	-6.34315	1.78245
μ [Debye]			4.57993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77603228	Eh
Final Single Point Energy	-1090.80073995
CPCM Dielectric	-0.03875742	Eh
Nuclear Repulsion	2142.8548983	Eh
Dispersion correction	-0.024707671	Eh

Report data

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