bitertanol_RS_CONF67_gas

Title:	bitertanol_RS_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210491
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_CONF67_gas
O	3.981533	0.352307	1.343546
O	1.343172	0.451221	0.569911
N	2.214011	-1.627240	-0.028227
N	2.719883	-2.153224	1.094020
N	1.881004	-3.769291	-0.204844
C	3.915787	1.775881	-0.574303
C	3.660467	0.359347	-0.009937
C	2.245284	-0.194239	-0.265208
C	3.557827	1.823529	-2.061590
C	3.146635	2.868908	0.171188
C	5.418784	2.048456	-0.432747
C	0.005026	0.352130	0.364429
C	1.714180	-2.612654	-0.788910
C	-0.595486	-0.058564	-0.818692
C	-0.795411	0.741103	1.434147
C	2.499383	-3.435298	0.945642
C	-2.794168	0.314413	0.136358
C	-1.979317	-0.074446	-0.920035
C	-2.170387	0.725143	1.315648
C	-4.263362	0.299492	0.012491
C	-4.918392	-0.766164	-0.603426
C	-5.031433	1.353971	0.504802
C	-6.298534	-0.775943	-0.726781
C	-6.411711	1.344121	0.384055
C	-7.051089	0.279345	-0.233287
H	4.318475	-0.315593	-0.587889
H	2.002748	-0.069624	-1.325197
H	4.024785	1.009529	-2.622505
H	2.480504	1.784998	-2.236662
H	3.908442	2.757846	-2.501678
H	3.477368	3.848756	-0.179004
H	3.324058	2.822489	1.244223
H	2.071831	2.814040	0.005936
H	5.735057	2.030076	0.608542
H	5.662520	3.031309	-0.839556
H	6.013174	1.311321	-0.977745
H	3.806027	-0.531404	1.695604
H	1.249579	-2.443709	-1.747881
H	-0.018268	-0.343382	-1.687520
H	-0.324169	1.050464	2.357630
H	2.796032	-4.155483	1.691516
H	-2.427819	-0.372362	-1.859353
H	-2.773736	1.013029	2.167300
H	-4.343127	-1.608737	-0.966524
H	-4.540893	2.203141	0.964143
H	-6.788285	-1.616098	-1.201222
H	-6.988986	2.175997	0.765520
H	-8.128727	0.271801	-0.328762

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	1.391060
O1	H37	0.967312
O2	C8	1.388470
O2	C12	1.357452
N3	C8	1.452801
N3	C13	1.341458
N3	N4	1.338658
N4	C16	1.309332
N5	C16	1.348170
N5	C13	1.306435
C6	C7	1.546048
C6	C11	1.534058
C6	C9	1.530499
C6	C10	1.530379
C7	C8	1.540897
C7	H26	1.105688
C8	H27	1.094500
C9	H28	1.093285
C9	H29	1.092135
C9	H30	1.090668
C10	H31	1.091843
C10	H33	1.088817
C10	H32	1.088594
C11	H36	1.092561
C11	H35	1.091284
C11	H34	1.088416
C12	C15	1.391509
C12	C14	1.388906
C13	H38	1.078898
C14	C18	1.387628
C14	H39	1.081279
C15	C19	1.380165
C15	H40	1.081940
C16	H41	1.078422
C17	C20	1.474482
C17	C19	1.395896
C17	C18	1.389662
C18	H42	1.082694
C19	H43	1.082691
C20	C22	1.394356
C20	C21	1.394289
C21	C23	1.385678
C21	H44	1.082912
C22	C24	1.385584
C22	H45	1.082919
C23	C25	1.386906
C23	H46	1.082040
C24	C25	1.386962
C24	H47	1.082026
C25	H48	1.081885

Total SCF energy

	Value	Units
Total Energy	-1090.75668107	Eh
Nuclear Repulsion	2139.50106844	Eh
Electronic Energy	-3230.25774951	Eh
One Electron Energy	-5731.02694004	Eh
Two Electron Energy	2500.76919053	Eh
Potential Energy	-2176.78820850	Eh
Kinetic Energy	1086.03152743	Eh
Virial Ratio	2.00435084
Dispersion correction	-0.023896829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.66633	-14.06241	-0.39607
y	15.58255	-15.25697	0.32558
z	-7.63951	6.79089	-0.84862
μ [Debye]			2.52015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75668107	Eh
Final Single Point Energy	-1090.7805779
Nuclear Repulsion	2139.50106844	Eh
Dispersion correction	-0.023896829	Eh

Report data

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