bitertanol_RR_CONF11_gas

Title:	bitertanol_RR_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210678
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_CONF11_gas
O	-4.601224	0.406996	-0.393267
O	-1.260608	-0.633042	-0.756963
N	-2.201829	1.485491	-0.634415
N	-2.490521	2.521927	0.158123
N	-2.283850	3.192138	-1.969193
C	-3.881813	-1.563927	0.873206
C	-3.581084	-0.537463	-0.246771
C	-2.197207	0.145657	-0.088197
C	-5.135099	-2.345169	0.469680
C	-2.725443	-2.552354	1.044025
C	-4.144805	-0.862926	2.209365
C	0.063351	-0.495437	-0.463797
C	-2.097507	1.897521	-1.903950
C	0.599059	0.516857	0.322152
C	0.902363	-1.456505	-1.016796
C	-2.526904	3.525100	-0.687131
C	2.826451	-0.396635	-0.000531
C	1.968275	0.551330	0.545377
C	2.262722	-1.402218	-0.787103
C	4.281241	-0.335022	0.233213
C	5.180847	-0.579962	-0.803757
C	4.791777	-0.025048	1.493254
C	6.548119	-0.518097	-0.587920
C	6.158888	0.040201	1.709600
C	7.043053	-0.206797	0.669844
H	-3.549374	-1.077610	-1.199753
H	-1.943377	0.267237	0.971225
H	-5.989870	-1.687538	0.315120
H	-4.972129	-2.903715	-0.454479
H	-5.401535	-3.066532	1.244427
H	-1.823690	-2.092950	1.453029
H	-2.457031	-3.032157	0.101913
H	-3.019100	-3.339952	1.740344
H	-5.032272	-0.228488	2.178131
H	-3.303578	-0.252164	2.544996
H	-4.322918	-1.604288	2.989632
H	-4.613843	1.000387	0.364552
H	-1.871529	1.241108	-2.728928
H	-0.012515	1.302435	0.744564
H	0.478025	-2.250028	-1.617963
H	-2.728330	4.534244	-0.363688
H	2.374214	1.363691	1.134755
H	2.896393	-2.173136	-1.206981
H	4.806418	-0.794242	-1.797067
H	4.111615	0.143717	2.318928
H	7.229077	-0.703433	-1.408271
H	6.534641	0.276621	2.696494
H	8.110573	-0.156332	0.838420

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	1.397909
O1	H37	0.962581
O2	C8	1.389546
O2	C12	1.362993
N3	C8	1.446904
N3	C13	1.338795
N3	N4	1.336286
N4	C16	1.312301
N5	C16	1.346708
N5	C13	1.309585
C6	C7	1.548682
C6	C11	1.531629
C6	C9	1.530979
C6	C10	1.530803
C7	C8	1.551423
C7	H26	1.095874
C8	H27	1.096169
C9	H29	1.092064
C9	H30	1.091598
C9	H28	1.089496
C10	H31	1.091556
C10	H33	1.091515
C10	H32	1.090794
C11	H35	1.092402
C11	H34	1.091368
C11	H36	1.090944
C12	C15	1.390468
C12	C14	1.389042
C13	H38	1.078208
C14	C18	1.387721
C14	H39	1.081475
C15	C19	1.380682
C15	H40	1.082194
C16	H41	1.078684
C17	C20	1.474736
C17	C19	1.395594
C17	C18	1.390367
C18	H42	1.082628
C19	H43	1.082659
C20	C21	1.394487
C20	C22	1.394430
C21	C23	1.385585
C21	H44	1.082949
C22	C24	1.385661
C22	H45	1.082977
C23	C25	1.387025
C23	H46	1.082141
C24	C25	1.387029
C24	H47	1.082148
C25	H48	1.081926

Total SCF energy

	Value	Units
Total Energy	-1090.75604252	Eh
Nuclear Repulsion	2136.39481685	Eh
Electronic Energy	-3227.15085937	Eh
One Electron Energy	-5724.70217946	Eh
Two Electron Energy	2497.55132009	Eh
Potential Energy	-2176.77642668	Eh
Kinetic Energy	1086.02038416	Eh
Virial Ratio	2.00436056
Dispersion correction	-0.024402001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.09433	13.48689	0.39255
y	-14.42100	13.41035	-1.01065
z	10.53389	-9.76609	0.76780
μ [Debye]			3.37688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75604252	Eh
Final Single Point Energy	-1090.78044452
Nuclear Repulsion	2136.39481685	Eh
Dispersion correction	-0.024402001	Eh

Report data

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