bitertanol_RS_CONF89_gas

Title:	bitertanol_RS_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210479
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_RS_CONF89_gas
O	3.355325	2.268337	0.895229
O	1.186696	0.808915	1.109288
N	1.952043	-0.932342	-0.231369
N	2.401945	-1.855563	0.623797
N	1.375428	-2.831795	-1.116175
C	4.541778	0.887459	-0.630350
C	3.455840	0.935270	0.468724
C	2.049336	0.475160	0.045174
C	4.162846	1.750692	-1.836199
C	5.836341	1.433889	-0.013921
C	4.823285	-0.542855	-1.099775
C	-0.148397	0.632427	0.859413
C	1.326795	-1.534806	-1.256667
C	-0.788446	-0.498924	1.341191
C	-0.857206	1.581488	0.136836
C	2.041674	-2.976593	0.050330
C	-2.872319	0.260775	0.368827
C	-2.140207	-0.674778	1.098514
C	-2.207807	1.391755	-0.103836
C	-4.309862	0.059125	0.104548
C	-5.209768	1.120319	0.193978
C	-4.800446	-1.198996	-0.242592
C	-6.559132	0.930078	-0.057100
C	-6.149853	-1.390706	-0.491702
C	-7.034765	-0.326608	-0.400546
H	3.779645	0.276419	1.288651
H	1.739698	0.989971	-0.872481
H	3.309161	1.346637	-2.384140
H	3.929081	2.774460	-1.547783
H	4.994384	1.787293	-2.541938
H	6.647248	1.374199	-0.741929
H	6.137164	0.847825	0.857217
H	5.741164	2.472047	0.296780
H	4.024959	-0.959537	-1.712377
H	4.993085	-1.221721	-0.263874
H	5.723773	-0.549052	-1.716057
H	2.724451	2.309963	1.618765
H	0.863086	-0.990112	-2.065121
H	-0.228552	-1.229481	1.910786
H	-0.355277	2.468101	-0.231311
H	2.266402	-3.936758	0.487704
H	-2.637719	-1.548559	1.499326
H	-2.749175	2.126115	-0.686868
H	-4.854464	2.099913	0.488506
H	-4.115304	-2.031471	-0.343689
H	-7.242649	1.764929	0.024828
H	-6.509492	-2.373391	-0.766685
H	-8.088379	-0.475792	-0.595830

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	1.403238
O1	H37	0.960853
O2	C8	1.409922
O2	C12	1.369693
N3	C8	1.437708
N3	C13	1.343553
N3	N4	1.336435
N4	C16	1.309721
N5	C16	1.351142
N5	C13	1.305482
C6	C7	1.545804
C6	C10	1.534426
C6	C11	1.531471
C6	C9	1.530631
C7	C8	1.539269
C7	H26	1.100552
C8	H27	1.096812
C9	H28	1.091915
C9	H30	1.091267
C9	H29	1.089004
C10	H32	1.092175
C10	H31	1.091388
C10	H33	1.087826
C11	H36	1.091201
C11	H35	1.090147
C11	H34	1.089142
C12	C15	1.387532
C12	C14	1.386264
C13	H38	1.079498
C14	C18	1.384585
C14	H39	1.082420
C15	C19	1.384935
C15	H40	1.083304
C16	H41	1.078756
C17	C20	1.475478
C17	C19	1.394311
C17	C18	1.394163
C18	H42	1.082433
C19	H43	1.082724
C20	C22	1.394291
C20	C21	1.394260
C21	C23	1.385646
C21	H44	1.082863
C22	C24	1.385535
C22	H45	1.082892
C23	C25	1.386882
C23	H46	1.082074
C24	C25	1.386969
C24	H47	1.081955
C25	H48	1.081894

Total SCF energy

	Value	Units
Total Energy	-1090.75605426	Eh
Nuclear Repulsion	2155.87550427	Eh
Electronic Energy	-3246.63155853	Eh
One Electron Energy	-5763.97655159	Eh
Two Electron Energy	2517.34499306	Eh
Potential Energy	-2176.78868994	Eh
Kinetic Energy	1086.03263567	Eh
Virial Ratio	2.00434924
Dispersion correction	-0.025169546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.27403	-19.83360	-0.55957
y	6.51899	-6.03865	0.48034
z	-7.23859	7.00422	-0.23437
μ [Debye]			1.96686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75605426	Eh
Final Single Point Energy	-1090.78122381
Nuclear Repulsion	2155.87550427	Eh
Dispersion correction	-0.025169546	Eh

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