bitertanol_RS_CONF95_gas

Title:	bitertanol_RS_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210472
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_CONF95_gas
O	3.370004	2.395252	0.450510
O	1.175548	1.048983	0.894178
N	1.949924	-0.963147	0.021684
N	2.389170	-1.663628	1.071746
N	1.356354	-3.012495	-0.393298
C	4.564949	0.727784	-0.741907
C	3.462083	1.003244	0.305373
C	2.058873	0.469294	-0.039330
C	4.809428	-0.770973	-0.938659
C	4.235297	1.369733	-2.092072
C	5.864614	1.341261	-0.203712
C	-0.155662	0.820173	0.669710
C	1.319452	-1.784587	-0.834721
C	-0.822599	-0.113342	1.447376
C	-0.835422	1.521408	-0.316159
C	2.019388	-2.884618	0.776870
C	-2.876877	0.352541	0.253461
C	-2.173350	-0.336675	1.239883
C	-2.184897	1.284478	-0.518787
C	-4.314548	0.103369	0.034997
C	-4.829006	-0.023085	-1.254520
C	-5.189463	-0.015097	1.113876
C	-6.178194	-0.262934	-1.459825
C	-6.538873	-0.254697	0.909655
C	-7.038453	-0.380144	-0.378172
H	3.766021	0.520741	1.246678
H	1.777140	0.755231	-1.059899
H	4.955277	-1.289129	0.009743
H	4.002793	-1.271509	-1.473631
H	5.713176	-0.913795	-1.533388
H	5.072601	1.238917	-2.779530
H	4.046877	2.438569	-2.000647
H	3.367180	0.911463	-2.571646
H	5.792858	2.420168	-0.081611
H	6.686194	1.134734	-0.891984
H	6.133378	0.909456	0.762968
H	2.717477	2.590173	1.128281
H	0.860437	-1.442153	-1.749667
H	-0.279216	-0.665106	2.203448
H	-0.318842	2.269355	-0.905433
H	2.235114	-3.717202	1.427882
H	-2.681991	-1.084266	1.835147
H	-2.715586	1.856187	-1.269707
H	-4.161487	0.039782	-2.104953
H	-4.814035	0.106018	2.122386
H	-6.556861	-0.368107	-2.468003
H	-7.203725	-0.335948	1.759503
H	-8.091757	-0.568657	-0.537877

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	1.402580
O1	H37	0.960812
O2	C8	1.409872
O2	C12	1.369255
N3	C8	1.437873
N3	C13	1.343759
N3	N4	1.336503
N4	C16	1.309392
N5	C16	1.351022
N5	C13	1.305364
C6	C7	1.545635
C6	C11	1.534646
C6	C9	1.531259
C6	C10	1.530919
C7	C8	1.540429
C7	H26	1.100565
C8	H27	1.096674
C9	H30	1.091266
C9	H28	1.090515
C9	H29	1.089675
C10	H33	1.092534
C10	H31	1.091233
C10	H32	1.089161
C11	H36	1.092319
C11	H35	1.091497
C11	H34	1.088163
C12	C15	1.387711
C12	C14	1.386009
C13	H38	1.079390
C14	C18	1.384724
C14	H39	1.082291
C15	C19	1.385019
C15	H40	1.083293
C16	H41	1.078680
C17	C20	1.475368
C17	C19	1.394170
C17	C18	1.393914
C18	H42	1.082565
C19	H43	1.082757
C20	C21	1.394099
C20	C22	1.394091
C21	C23	1.385636
C21	H44	1.082945
C22	C24	1.385648
C22	H45	1.082916
C23	C25	1.386996
C23	H46	1.082069
C24	C25	1.387017
C24	H47	1.082068
C25	H48	1.081893

Total SCF energy

	Value	Units
Total Energy	-1090.75583081	Eh
Nuclear Repulsion	2154.36792087	Eh
Electronic Energy	-3245.12375168	Eh
One Electron Energy	-5760.96524924	Eh
Two Electron Energy	2515.84149757	Eh
Potential Energy	-2176.78483146	Eh
Kinetic Energy	1086.02900065	Eh
Virial Ratio	2.00435240
Dispersion correction	-0.025119533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.45633	-20.02653	-0.57019
y	4.71764	-4.31138	0.40625
z	-8.22620	7.88239	-0.34381
μ [Debye]			1.98255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75583081	Eh
Final Single Point Energy	-1090.78095034
Nuclear Repulsion	2154.36792087	Eh
Dispersion correction	-0.025119533	Eh

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