bitertanol_RR_CONF3_water

Title:	bitertanol_RR_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210560
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_CONF3_water
O	-3.579758	-1.582704	-1.070522
O	-1.031860	-1.130984	-0.261658
N	-2.131861	0.918279	-0.422347
N	-2.105240	2.093439	0.217881
N	-2.389291	2.404844	-1.983245
C	-4.582445	-0.576805	0.868591
C	-3.308581	-1.188691	0.252401
C	-2.035237	-0.329622	0.305424
C	-5.208063	0.533835	0.020244
C	-5.605451	-1.712248	0.999666
C	-4.278214	-0.041588	2.269168
C	0.284455	-0.812468	-0.118427
C	-2.304258	1.121078	-1.732360
C	1.175689	-1.668519	-0.758956
C	0.768417	0.266245	0.609339
C	-2.269367	2.949680	-0.756181
C	3.048971	-0.367265	0.054066
C	2.535884	-1.446061	-0.670165
C	2.139152	0.474667	0.687458
C	4.502712	-0.127155	0.138130
C	5.082514	0.365422	1.309165
C	5.333544	-0.384206	-0.954576
C	6.447997	0.596638	1.383971
C	6.699343	-0.154869	-0.879262
C	7.263042	0.337738	0.290016
H	-3.060217	-2.062884	0.872476
H	-1.806262	-0.068709	1.340759
H	-5.382488	0.220275	-1.008993
H	-6.178461	0.802404	0.442261
H	-4.617055	1.448644	0.004009
H	-5.219659	-2.531769	1.609601
H	-5.891167	-2.122179	0.030906
H	-6.514640	-1.346863	1.479648
H	-3.790946	-0.792503	2.895707
H	-5.205849	0.243317	2.768643
H	-3.644206	0.846347	2.252951
H	-2.908625	-2.214702	-1.348393
H	-2.347906	0.331219	-2.462793
H	0.797917	-2.515731	-1.316665
H	0.113249	0.963535	1.112190
H	-2.294684	4.012478	-0.575098
H	3.206718	-2.139737	-1.160247
H	2.493149	1.333901	1.242303
H	4.465811	0.552377	2.179385
H	4.909157	-0.747857	-1.882092
H	6.876822	0.973712	2.303196
H	7.323345	-0.354327	-1.740612
H	8.328353	0.517624	0.348287

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	1.406737
O1	H37	0.962836
O2	C8	1.403755
O2	C12	1.361856
N3	C8	1.447841
N3	N4	1.338507
N3	C13	1.336781
N4	C16	1.307243
N5	C16	1.347930
N5	C13	1.310812
C6	C7	1.541695
C6	C10	1.533934
C6	C9	1.531213
C6	C11	1.529912
C7	C8	1.536950
C7	H26	1.100178
C8	H27	1.091982
C9	H29	1.091742
C9	H28	1.089988
C9	H30	1.089233
C10	H31	1.092003
C10	H33	1.091107
C10	H32	1.090033
C11	H34	1.092637
C11	H35	1.091399
C11	H36	1.091173
C12	C14	1.391905
C12	C15	1.388339
C13	H38	1.076715
C14	C18	1.381123
C14	H39	1.082367
C15	C19	1.388689
C15	H40	1.080887
C16	H41	1.078412
C17	C20	1.475833
C17	C18	1.396986
C17	C19	1.392051
C18	H42	1.082305
C19	H43	1.082335
C20	C22	1.396554
C20	C21	1.396469
C21	C23	1.386939
C21	H44	1.082847
C22	C24	1.386966
C22	H45	1.082881
C23	C25	1.388548
C23	H46	1.082151
C24	C25	1.388391
C24	H47	1.082167
C25	H48	1.081962

Solvation input


CPCM Dielectric	-0.03221991Eh
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	-1090.77653229	Eh
Nuclear Repulsion	2138.40417262	Eh
Electronic Energy	-3229.18070490	Eh
One Electron Energy	-5729.53122224	Eh
Two Electron Energy	2500.35051733	Eh
Potential Energy	-2176.78656421	Eh
Kinetic Energy	1086.01003192	Eh
Virial Ratio	2.00438900
Dispersion correction	-0.024611682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.28065	19.65285	0.37220
y	-4.48764	3.03626	-1.45138
z	8.94484	-7.94802	0.99682
μ [Debye]			4.57431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77653229	Eh
Final Single Point Energy	-1090.80114397
CPCM Dielectric	-0.03221991	Eh
Nuclear Repulsion	2138.40417262	Eh
Dispersion correction	-0.024611682	Eh

Report data

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