bitertanol_RS_CONF18_gas

Title:	bitertanol_RS_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210499
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_CONF18_gas
O	2.954271	2.090824	1.241479
O	1.085883	0.224813	1.062534
N	2.228403	-1.072306	-0.489958
N	2.088218	-1.324142	-1.795939
N	2.621314	-3.198868	-0.689995
C	4.509599	1.102078	-0.261835
C	3.311341	0.856374	0.684571
C	2.044813	0.257640	0.039693
C	4.105681	1.947571	-1.471961
C	5.582538	1.850279	0.541655
C	5.134603	-0.210489	-0.746148
C	-0.243383	0.184812	0.760005
C	2.544146	-2.205223	0.156189
C	-0.758925	-0.027499	-0.511620
C	-1.108343	0.373467	1.832385
C	2.337084	-2.608930	-1.869749
C	-3.018611	0.162596	0.361634
C	-2.134551	-0.032765	-0.693688
C	-2.474349	0.362213	1.630851
C	-4.478001	0.155384	0.149610
C	-5.328803	-0.475863	1.056459
C	-5.042291	0.780016	-0.962175
C	-6.700276	-0.481294	0.859367
C	-6.413341	0.772065	-1.162380
C	-7.248565	0.142110	-0.251710
H	3.651106	0.152605	1.465864
H	1.719235	0.881942	-0.797274
H	3.428248	1.412452	-2.139974
H	3.632539	2.883146	-1.174302
H	4.990065	2.199890	-2.059478
H	5.254515	2.837995	0.858580
H	6.477372	1.974737	-0.070591
H	5.875089	1.290377	1.433561
H	6.086979	0.005112	-1.232885
H	4.525777	-0.734660	-1.479772
H	5.346486	-0.894070	0.078987
H	2.227141	1.953897	1.854496
H	2.694621	-2.261887	1.222908
H	-0.124072	-0.217763	-1.365977
H	-0.703418	0.542041	2.821981
H	2.306192	-3.141068	-2.807280
H	-2.520927	-0.226171	-1.686348
H	-3.130245	0.539884	2.473742
H	-4.910794	-0.990680	1.912686
H	-4.403488	1.299855	-1.665331
H	-7.342030	-0.983052	1.571695
H	-6.831249	1.268272	-2.028483
H	-8.319286	0.137050	-0.406788

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	1.400540
O1	H37	0.960863
O2	C8	1.402436
O2	C12	1.363845
N3	C8	1.443257
N3	C13	1.341902
N3	N4	1.337408
N4	C16	1.310749
N5	C16	1.349308
N5	C13	1.307407
C6	C7	1.546569
C6	C10	1.535122
C6	C11	1.532325
C6	C9	1.530494
C7	C8	1.542220
C7	H26	1.105056
C8	H27	1.093740
C9	H28	1.091563
C9	H30	1.091319
C9	H29	1.089846
C10	H33	1.092965
C10	H32	1.091358
C10	H31	1.087945
C11	H36	1.092257
C11	H34	1.091062
C11	H35	1.087947
C12	C15	1.390592
C12	C14	1.388485
C13	H38	1.078769
C14	C18	1.387632
C14	H39	1.081279
C15	C19	1.380839
C15	H40	1.082442
C16	H41	1.078466
C17	C20	1.474729
C17	C19	1.395342
C17	C18	1.390479
C18	H42	1.082620
C19	H43	1.082697
C20	C21	1.394529
C20	C22	1.394509
C21	C23	1.385573
C21	H44	1.083002
C22	C24	1.385613
C22	H45	1.082927
C23	C25	1.386992
C23	H46	1.082137
C24	C25	1.386998
C24	H47	1.082129
C25	H48	1.081905

Total SCF energy

	Value	Units
Total Energy	-1090.75840536	Eh
Nuclear Repulsion	2132.92367166	Eh
Electronic Energy	-3223.68207702	Eh
One Electron Energy	-5717.79689415	Eh
Two Electron Energy	2494.11481713	Eh
Potential Energy	-2176.76938634	Eh
Kinetic Energy	1086.01098098	Eh
Virial Ratio	2.00437143
Dispersion correction	-0.024407386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.97623	-19.24417	-0.26793
y	9.09064	-8.68148	0.40916
z	-2.59488	2.99534	0.40046
μ [Debye]			1.60671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75840536	Eh
Final Single Point Energy	-1090.78281275
Nuclear Repulsion	2132.92367166	Eh
Dispersion correction	-0.024407386	Eh

Report data

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