bitertanol_RS_CONF87_water

Title:	bitertanol_RS_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210370
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_CONF87_water
O	2.928996	1.954307	1.361169
O	1.075441	0.158647	1.042279
N	2.272832	-1.206264	-0.391613
N	2.721441	-2.146671	0.445606
N	2.399088	-3.004004	-1.602985
C	4.439989	1.184497	-0.307357
C	3.322508	0.785904	0.682376
C	2.062060	0.154064	0.045339
C	4.942267	-0.012262	-1.119835
C	3.979137	2.280836	-1.270423
C	5.619650	1.709215	0.519295
C	-0.247115	0.151180	0.723641
C	2.083240	-1.735057	-1.603856
C	-0.758273	0.099849	-0.566699
C	-1.121296	0.207227	1.806027
C	2.779690	-3.199799	-0.324347
C	-3.023933	0.185442	0.306539
C	-2.132883	0.121306	-0.760416
C	-2.486144	0.225051	1.595699
C	-4.482804	0.212515	0.086557
C	-5.350299	-0.440629	0.964563
C	-5.031071	0.892980	-1.002734
C	-6.721815	-0.413626	0.760622
C	-6.402481	0.917814	-1.208228
C	-7.254400	0.265266	-0.327156
H	3.739845	0.050517	1.384604
H	1.751516	0.730212	-0.830864
H	4.245507	-0.324182	-1.897228
H	5.866299	0.261993	-1.631798
H	5.166341	-0.876853	-0.492025
H	3.137467	1.968499	-1.892186
H	4.791895	2.537895	-1.951986
H	3.690216	3.195240	-0.752759
H	5.364456	2.598584	1.094044
H	6.449320	1.972098	-0.139260
H	5.985195	0.951568	1.216310
H	2.366711	1.705411	2.101765
H	1.732266	-1.166380	-2.450710
H	-0.126746	0.046848	-1.441452
H	-0.725588	0.253346	2.812549
H	3.109456	-4.155460	0.051126
H	-2.504565	0.066374	-1.775542
H	-3.141113	0.294886	2.454751
H	-4.951383	-0.992426	1.806630
H	-4.383894	1.426484	-1.687738
H	-7.375143	-0.932308	1.449935
H	-6.806805	1.456459	-2.055270
H	-8.324317	0.285902	-0.486777

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	1.407401
O1	H37	0.962599
O2	C8	1.402614
O2	C12	1.360419
N3	C8	1.444245
N3	N4	1.336619
N3	C13	1.336076
N4	C16	1.305871
N5	C16	1.348373
N5	C13	1.307665
C6	C7	1.545060
C6	C11	1.533063
C6	C9	1.531220
C6	C10	1.530307
C7	C8	1.547180
C7	H26	1.099131
C8	H27	1.093671
C9	H30	1.091729
C9	H29	1.091401
C9	H28	1.089545
C10	H31	1.092040
C10	H32	1.091413
C10	H33	1.089764
C11	H36	1.092466
C11	H35	1.091400
C11	H34	1.089237
C12	C15	1.392441
C12	C14	1.388847
C13	H38	1.078767
C14	C18	1.388359
C14	H39	1.080198
C15	C19	1.381074
C15	H40	1.082496
C16	H41	1.078431
C17	C20	1.475612
C17	C19	1.397397
C17	C18	1.391573
C18	H42	1.082426
C19	H43	1.082512
C20	C22	1.396490
C20	C21	1.396438
C21	C23	1.386859
C21	H44	1.082908
C22	C24	1.386943
C22	H45	1.082910
C23	C25	1.388453
C23	H46	1.082137
C24	C25	1.388479
C24	H47	1.082172
C25	H48	1.081955

Solvation input


CPCM Dielectric	-0.03665947Eh
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	-1090.77436073	Eh
Nuclear Repulsion	2127.81285333	Eh
Electronic Energy	-3218.58721405	Eh
One Electron Energy	-5708.16681667	Eh
Two Electron Energy	2489.57960262	Eh
Potential Energy	-2176.79409383	Eh
Kinetic Energy	1086.01973311	Eh
Virial Ratio	2.00437803
Dispersion correction	-0.024054735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.15469	-18.49630	-0.34161
y	10.69063	-9.84640	0.84423
z	-4.74414	4.30062	-0.44353
μ [Debye]			2.57479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77436073	Eh
Final Single Point Energy	-1090.79841546
CPCM Dielectric	-0.03665947	Eh
Nuclear Repulsion	2127.81285333	Eh
Dispersion correction	-0.024054735	Eh

Report data

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