bitertanol_RR_CONF33_water

Title:	bitertanol_RR_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210556
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_CONF33_water
O	-4.529779	0.597066	0.008100
O	-1.278414	-0.520942	-0.709602
N	-2.188164	1.599428	-0.425783
N	-2.047763	2.616438	0.428318
N	-2.395611	3.375834	-1.653244
C	-3.860536	-1.665587	0.674773
C	-3.584644	-0.424163	-0.210710
C	-2.206889	0.222309	0.023207
C	-2.812553	-2.758067	0.453114
C	-3.904071	-1.299306	2.158208
C	-5.224301	-2.232614	0.262059
C	0.050233	-0.439659	-0.423830
C	-2.407424	2.066006	-1.655618
C	0.610637	0.405909	0.525140
C	0.871550	-1.286137	-1.163539
C	-2.174657	3.655460	-0.353391
C	2.826807	-0.434232	-0.014887
C	1.985468	0.396961	0.719287
C	2.237765	-1.278486	-0.960040
C	4.289258	-0.409729	0.183567
C	5.158119	-0.575414	-0.897126
C	4.840472	-0.207623	1.450734
C	6.532806	-0.536872	-0.717728
C	6.215208	-0.166192	1.629848
C	7.068093	-0.329756	0.546462
H	-3.610666	-0.750364	-1.261658
H	-1.964195	0.255992	1.088859
H	-1.833419	-2.495959	0.854627
H	-3.126898	-3.670987	0.962593
H	-2.689612	-3.001656	-0.603683
H	-4.645177	-0.528770	2.371249
H	-2.939599	-0.949360	2.531782
H	-4.167202	-2.177467	2.750492
H	-6.051994	-1.555167	0.483101
H	-5.429617	-3.155587	0.806418
H	-5.256255	-2.468303	-0.804302
H	-5.390101	0.276284	-0.279040
H	-2.560528	1.433423	-2.515694
H	0.016797	1.095354	1.108603
H	0.434274	-1.953856	-1.894695
H	-2.101708	4.661157	0.028885
H	2.400802	1.083436	1.445808
H	2.851014	-1.957622	-1.538517
H	4.759294	-0.713264	-1.894312
H	4.192436	-0.098393	2.311375
H	7.186775	-0.659451	-1.571161
H	6.620459	-0.011530	2.621266
H	8.140483	-0.296518	0.686255

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	1.408569
O1	H37	0.962031
O2	C8	1.396960
O2	C12	1.361461
N3	C8	1.448585
N3	N4	1.335481
N3	C13	1.333516
N4	C16	1.306422
N5	C16	1.347824
N5	C13	1.309883
C6	C7	1.549623
C6	C11	1.533528
C6	C9	1.530004
C6	C10	1.528606
C7	C8	1.539757
C7	H26	1.100716
C8	H27	1.093457
C9	H29	1.091698
C9	H30	1.091453
C9	H28	1.090237
C10	H32	1.091891
C10	H33	1.091423
C10	H31	1.090115
C11	H36	1.092564
C11	H34	1.092186
C11	H35	1.091036
C12	C15	1.392213
C12	C14	1.389094
C13	H38	1.078579
C14	C18	1.388500
C14	H39	1.080930
C15	C19	1.381309
C15	H40	1.082427
C16	H41	1.078371
C17	C20	1.476058
C17	C19	1.397515
C17	C18	1.392029
C18	H42	1.082397
C19	H43	1.082560
C20	C22	1.396566
C20	C21	1.396520
C21	C23	1.386879
C21	H44	1.082794
C22	C24	1.386974
C22	H45	1.082860
C23	C25	1.388382
C23	H46	1.082150
C24	C25	1.388485
C24	H47	1.082154
C25	H48	1.081974

Solvation input


CPCM Dielectric	-0.03607395Eh
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	-1090.77361719	Eh
Nuclear Repulsion	2134.48889310	Eh
Electronic Energy	-3225.26251029	Eh
One Electron Energy	-5722.00782149	Eh
Two Electron Energy	2496.74531120	Eh
Potential Energy	-2176.79916589	Eh
Kinetic Energy	1086.02554870	Eh
Virial Ratio	2.00437197
Dispersion correction	-0.024033909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.17127	13.62803	-0.54324
y	-16.64161	14.52974	-2.11187
z	7.18169	-7.15278	0.02892
μ [Debye]			5.54318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77361719	Eh
Final Single Point Energy	-1090.7976511
CPCM Dielectric	-0.03607395	Eh
Nuclear Repulsion	2134.4888931	Eh
Dispersion correction	-0.024033909	Eh

Report data

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