bitertanol_RS_CONF76_gas

Title:	bitertanol_RS_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210484
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_CONF76_gas
O	3.954874	0.420394	1.366585
O	1.314456	0.431243	0.588751
N	2.244578	-1.636971	0.042120
N	2.761489	-2.119212	1.178838
N	2.004252	-3.794430	-0.094991
C	3.850815	1.799764	-0.580642
C	3.633260	0.389137	0.013682
C	2.234284	-0.208943	-0.229433
C	3.057224	2.888682	0.145041
C	5.346939	2.111828	-0.449158
C	3.486815	1.808494	-2.067255
C	-0.019940	0.331374	0.363494
C	1.795472	-2.657382	-0.703803
C	-0.833576	0.810015	1.386447
C	-0.606002	-0.163614	-0.794273
C	2.596328	-3.412371	1.054132
C	-2.815668	0.307308	0.090528
C	-2.206250	0.799848	1.245904
C	-1.988440	-0.171577	-0.917914
C	-4.282879	0.302114	-0.056945
C	-5.041844	1.404796	0.333601
C	-4.944869	-0.801954	-0.592671
C	-6.420260	1.404242	0.192544
C	-6.323168	-0.802830	-0.736001
C	-7.066718	0.300402	-0.343756
H	4.309666	-0.279552	-0.550348
H	1.989978	-0.116075	-1.292465
H	3.369282	3.869292	-0.220056
H	1.984067	2.810366	-0.022323
H	3.232636	2.863179	1.219098
H	5.569977	3.082504	-0.895074
H	5.958785	1.366374	-0.962515
H	5.661483	2.142553	0.592406
H	3.975822	0.998447	-2.614966
H	3.807484	2.744581	-2.525939
H	2.410528	1.734734	-2.237332
H	3.794531	-0.457294	1.740595
H	1.335254	-2.527025	-1.670926
H	-0.373995	1.185025	2.291392
H	-0.019233	-0.524455	-1.627463
H	2.915901	-4.104321	1.817092
H	-2.819748	1.159335	2.062458
H	-2.425177	-0.537439	-1.838652
H	-4.545072	2.282388	0.728573
H	-4.377089	-1.679685	-0.875641
H	-6.990254	2.273193	0.494260
H	-6.818877	-1.672775	-1.146503
H	-8.142920	0.299763	-0.454654

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	1.390956
O1	H37	0.967435
O2	C8	1.387569
O2	C12	1.356955
N3	C8	1.453654
N3	C13	1.341393
N3	N4	1.338612
N4	C16	1.309614
N5	C16	1.347964
N5	C13	1.306568
C6	C7	1.546098
C6	C10	1.533968
C6	C11	1.530552
C6	C9	1.530407
C7	C8	1.540759
C7	H26	1.105803
C8	H27	1.094690
C9	H28	1.091912
C9	H29	1.088949
C9	H30	1.088585
C10	H32	1.092517
C10	H31	1.091237
C10	H33	1.088456
C11	H34	1.093294
C11	H36	1.092136
C11	H35	1.090632
C12	C14	1.391953
C12	C15	1.388851
C13	H38	1.078944
C14	C18	1.379888
C14	H39	1.082022
C15	C19	1.387979
C15	H40	1.081069
C16	H41	1.078439
C17	C20	1.474613
C17	C18	1.396023
C17	C19	1.389458
C18	H42	1.082761
C19	H43	1.082752
C20	C21	1.394440
C20	C22	1.394345
C21	C23	1.385615
C21	H44	1.083030
C22	C24	1.385732
C22	H45	1.082986
C23	C25	1.387079
C23	H46	1.082128
C24	C25	1.387027
C24	H47	1.082148
C25	H48	1.081901

Total SCF energy

	Value	Units
Total Energy	-1090.75667877	Eh
Nuclear Repulsion	2138.08764073	Eh
Electronic Energy	-3228.84431950	Eh
One Electron Energy	-5728.17815119	Eh
Two Electron Energy	2499.33383169	Eh
Potential Energy	-2176.78358374	Eh
Kinetic Energy	1086.02690498	Eh
Virial Ratio	2.00435512
Dispersion correction	-0.023874824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.21699	-13.61729	-0.40030
y	15.69398	-15.38412	0.30986
z	-7.92234	7.05958	-0.86276
μ [Debye]			2.54258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75667877	Eh
Final Single Point Energy	-1090.78055359
Nuclear Repulsion	2138.08764073	Eh
Dispersion correction	-0.023874824	Eh

Report data

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