bitertanol_RR_CONF32_water

Title:	bitertanol_RR_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210557
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_CONF32_water
O	-4.516717	0.630375	-0.133198
O	-1.282850	-0.651017	-0.597189
N	-2.134497	1.513341	-0.573538
N	-2.035883	2.613283	0.176594
N	-2.233931	3.152003	-1.991430
C	-3.949620	-1.555066	0.819613
C	-3.598994	-0.436005	-0.192630
C	-2.208980	0.193355	0.018886
C	-2.931760	-2.695862	0.768404
C	-4.035094	-1.016340	2.247566
C	-5.315725	-2.126724	0.422016
C	0.046641	-0.527618	-0.328833
C	-2.263442	1.849254	-1.857607
C	0.605566	0.437927	0.499004
C	0.870365	-1.458887	-0.955315
C	-2.094727	3.565093	-0.716383
C	2.825504	-0.439696	0.045600
C	1.982307	0.471843	0.673682
C	2.238148	-1.413030	-0.766057
C	4.289429	-0.367793	0.217037
C	4.940461	0.866777	0.248455
C	5.057349	-1.526535	0.342857
C	6.316671	0.940839	0.401146
C	6.433704	-1.452443	0.497609
C	7.069544	-0.218664	0.526997
H	-3.596724	-0.882348	-1.198765
H	-1.997587	0.335577	1.082619
H	-1.957840	-2.415940	1.169800
H	-3.292831	-3.531075	1.371180
H	-2.783611	-3.068663	-0.246460
H	-3.071489	-0.662301	2.620648
H	-4.359626	-1.808815	2.925218
H	-4.750621	-0.198485	2.337578
H	-6.127250	-1.403312	0.525746
H	-5.572492	-2.969925	1.065030
H	-5.315917	-2.489919	-0.608281
H	-5.373857	0.305494	-0.425784
H	-2.367881	1.131392	-2.655498
H	0.008317	1.178489	1.011779
H	0.435935	-2.212048	-1.599914
H	-2.031871	4.604767	-0.437351
H	2.395145	1.227609	1.329457
H	2.858555	-2.135310	-1.281197
H	4.369888	1.779472	0.130371
H	4.575291	-2.496285	0.339157
H	6.801998	1.907865	0.414149
H	7.010167	-2.362263	0.600880
H	8.143372	-0.161212	0.645523

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	1.408160
O1	H37	0.962207
O2	C8	1.396506
O2	C12	1.361906
N3	C8	1.448750
N3	N4	1.335026
N3	C13	1.333528
N4	C16	1.306450
N5	C16	1.347504
N5	C13	1.309937
C6	C7	1.549152
C6	C11	1.533336
C6	C9	1.529731
C6	C10	1.528588
C7	C8	1.540445
C7	H26	1.100697
C8	H27	1.093820
C9	H29	1.091463
C9	H30	1.091273
C9	H28	1.089952
C10	H31	1.092277
C10	H32	1.092039
C10	H33	1.090398
C11	H36	1.092439
C11	H34	1.092089
C11	H35	1.091047
C12	C15	1.392215
C12	C14	1.389240
C13	H38	1.078361
C14	C18	1.388193
C14	H39	1.080776
C15	C19	1.381576
C15	H40	1.082353
C16	H41	1.078300
C17	C20	1.475682
C17	C19	1.396837
C17	C18	1.391536
C18	H42	1.082432
C19	H43	1.082572
C20	C21	1.396063
C20	C22	1.395785
C21	C23	1.386634
C21	H44	1.082825
C22	C24	1.387008
C22	H45	1.082963
C23	C25	1.388202
C23	H46	1.082059
C24	C25	1.388296
C24	H47	1.082011
C25	H48	1.081876

Solvation input


CPCM Dielectric	-0.03575884Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.77323015	Eh
Nuclear Repulsion	2135.73276364	Eh
Electronic Energy	-3226.50599379	Eh
One Electron Energy	-5724.50678986	Eh
Two Electron Energy	2498.00079607	Eh
Potential Energy	-2176.80850227	Eh
Kinetic Energy	1086.03527212	Eh
Virial Ratio	2.00436262
Dispersion correction	-0.024064916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.93316	14.36233	-0.57083
y	-15.41729	13.34669	-2.07060
z	8.59077	-8.37740	0.21337
μ [Debye]			5.48626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77323015	Eh
Final Single Point Energy	-1090.79729507
CPCM Dielectric	-0.03575884	Eh
Nuclear Repulsion	2135.73276364	Eh
Dispersion correction	-0.024064916	Eh

Report data

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