bitertanol_RS_CONF14_gas

Title:	bitertanol_RS_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210503
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_CONF14_gas
O	3.045171	2.437537	0.272739
O	1.084370	0.733575	0.855045
N	2.182242	-1.130538	0.011022
N	2.102848	-1.878931	-1.094361
N	2.426554	-3.173245	0.706063
C	4.596034	0.812740	-0.520332
C	3.342499	1.070067	0.347439
C	2.064754	0.306529	-0.051624
C	5.169715	-0.588600	-0.283271
C	4.300219	0.997453	-2.010380
C	5.669521	1.821847	-0.088818
C	-0.238662	0.549521	0.581377
C	2.372067	-1.921099	1.078541
C	-1.121364	1.089931	1.510314
C	-0.733142	-0.121461	-0.528949
C	2.258664	-3.094911	-0.630354
C	-3.007283	0.299509	0.216794
C	-2.484008	0.964845	1.325953
C	-2.106016	-0.234931	-0.697081
C	-4.463036	0.160901	0.026083
C	-5.039144	0.331918	-1.232219
C	-5.297448	-0.147845	1.099821
C	-6.406439	0.197202	-1.412047
C	-6.665230	-0.279841	0.921840
C	-7.225617	-0.108411	-0.335295
H	3.597041	0.776001	1.381610
H	1.796139	0.548730	-1.084125
H	6.155875	-0.656079	-0.745474
H	5.302198	-0.800617	0.779935
H	4.570438	-1.383975	-0.721117
H	3.859112	1.972640	-2.218431
H	3.633959	0.224322	-2.397914
H	5.227026	0.929027	-2.582624
H	5.385209	2.850298	-0.299993
H	6.599447	1.615242	-0.621074
H	5.882919	1.745098	0.980158
H	2.297721	2.623728	0.847171
H	2.453383	-1.550311	2.088210
H	-0.732404	1.617283	2.371861
H	-0.084420	-0.587692	-1.257445
H	2.244929	-3.956529	-1.278895
H	-3.153921	1.415688	2.047118
H	-2.475758	-0.785648	-1.552678
H	-4.412862	0.597247	-2.074946
H	-4.868362	-0.313062	2.080332
H	-6.834184	0.340319	-2.395695
H	-7.294195	-0.527627	1.766852
H	-8.293361	-0.212924	-0.475056

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	1.401413
O1	H37	0.960896
O2	C8	1.401988
O2	C12	1.363519
N3	C8	1.443222
N3	C13	1.341871
N3	N4	1.337261
N4	C16	1.310797
N5	C16	1.349197
N5	C13	1.307508
C6	C7	1.546154
C6	C11	1.535212
C6	C9	1.532665
C6	C10	1.530316
C7	C8	1.541063
C7	H26	1.104887
C8	H27	1.094017
C9	H29	1.092204
C9	H28	1.091190
C9	H30	1.087871
C10	H32	1.091704
C10	H33	1.091383
C10	H31	1.090344
C11	H36	1.092767
C11	H35	1.091212
C11	H34	1.087722
C12	C14	1.390730
C12	C15	1.388363
C13	H38	1.078669
C14	C18	1.380737
C14	H39	1.082429
C15	C19	1.387778
C15	H40	1.081165
C16	H41	1.078508
C17	C20	1.474720
C17	C18	1.395250
C17	C19	1.390351
C18	H42	1.082646
C19	H43	1.082610
C20	C22	1.394446
C20	C21	1.394443
C21	C23	1.385634
C21	H44	1.082967
C22	C24	1.385615
C22	H45	1.082965
C23	C25	1.387028
C23	H46	1.082133
C24	C25	1.387015
C24	H47	1.082146
C25	H48	1.081912

Total SCF energy

	Value	Units
Total Energy	-1090.75847310	Eh
Nuclear Repulsion	2135.35379664	Eh
Electronic Energy	-3226.11226974	Eh
One Electron Energy	-5722.67526183	Eh
Two Electron Energy	2496.56299209	Eh
Potential Energy	-2176.77028196	Eh
Kinetic Energy	1086.01180886	Eh
Virial Ratio	2.00437073
Dispersion correction	-0.024500520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.61528	-19.88504	-0.26976
y	6.35262	-5.82143	0.53120
z	-4.96226	5.18918	0.22691
μ [Debye]			1.62045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.7584731	Eh
Final Single Point Energy	-1090.78297362
Nuclear Repulsion	2135.35379664	Eh
Dispersion correction	-0.024500520	Eh

Report data

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