bitertanol_RR_CONF4_gas

Title:	bitertanol_RR_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210663
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_CONF4_gas
O	-3.592518	-1.323484	-1.377533
O	-1.048112	-1.063147	-0.482003
N	-2.121715	1.001366	-0.266688
N	-2.050518	2.021066	0.598795
N	-2.317633	2.784704	-1.489926
C	-4.599893	-0.666817	0.699324
C	-3.327781	-1.177724	-0.008150
C	-2.044779	-0.360992	0.206836
C	-4.296444	-0.390181	2.173914
C	-5.200037	0.587723	0.057916
C	-5.636641	-1.794568	0.616640
C	0.269596	-0.791365	-0.270847
C	-2.281888	1.477317	-1.511744
C	0.752327	0.184867	0.590694
C	1.164213	-1.578893	-0.988246
C	-2.175253	3.068003	-0.178923
C	3.035321	-0.415436	0.012290
C	2.123102	0.358358	0.720890
C	2.524247	-1.390790	-0.844885
C	4.488661	-0.208313	0.152265
C	5.061187	0.035669	1.400161
C	5.325597	-0.248238	-0.962613
C	6.426226	0.235668	1.529323
C	6.691227	-0.052401	-0.834321
C	7.247593	0.191468	0.412548
H	-3.100822	-2.153887	0.451681
H	-1.824045	-0.291417	1.275522
H	-3.819694	-1.245671	2.659903
H	-3.656404	0.482497	2.311067
H	-5.223614	-0.191903	2.713376
H	-6.171539	0.790221	0.513199
H	-5.363419	0.463371	-1.011604
H	-4.593555	1.478457	0.213337
H	-5.274802	-2.708027	1.094708
H	-5.892930	-2.033427	-0.414743
H	-6.554623	-1.500755	1.127761
H	-2.899251	-1.861819	-1.767969
H	-2.368365	0.850730	-2.383042
H	0.095429	0.840491	1.145233
H	0.786073	-2.347778	-1.649495
H	-2.158477	4.072399	0.213875
H	2.481259	1.145344	1.372381
H	3.202527	-2.031345	-1.394231
H	4.434511	0.045335	2.283288
H	4.899746	-0.407872	-1.945422
H	6.850734	0.418032	2.507881
H	7.321312	-0.080065	-1.713698
H	8.313582	0.346676	0.513010

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	1.402334
O1	H37	0.960658
O2	C8	1.400309
O2	C12	1.361913
N3	C8	1.444356
N3	C13	1.342516
N3	N4	1.339372
N4	C16	1.310145
N5	C16	1.348799
N5	C13	1.308058
C6	C7	1.542665
C6	C11	1.534114
C6	C10	1.531485
C6	C9	1.530694
C7	C8	1.536022
C7	H26	1.102655
C8	H27	1.093460
C9	H28	1.093316
C9	H29	1.090885
C9	H30	1.090861
C10	H31	1.091835
C10	H32	1.089050
C10	H33	1.088753
C11	H34	1.092650
C11	H36	1.090991
C11	H35	1.089261
C12	C15	1.391115
C12	C14	1.388636
C13	H38	1.076685
C14	C18	1.387831
C14	H39	1.081144
C15	C19	1.380445
C15	H40	1.082324
C16	H41	1.078602
C17	C20	1.474683
C17	C19	1.395443
C17	C18	1.390329
C18	H42	1.082619
C19	H43	1.082661
C20	C22	1.394636
C20	C21	1.394474
C21	C23	1.385646
C21	H44	1.082926
C22	C24	1.385553
C22	H45	1.082934
C23	C25	1.387005
C23	H46	1.082146
C24	C25	1.386974
C24	H47	1.082163
C25	H48	1.081903

Total SCF energy

	Value	Units
Total Energy	-1090.75988957	Eh
Nuclear Repulsion	2140.15068065	Eh
Electronic Energy	-3230.91057023	Eh
One Electron Energy	-5732.47288294	Eh
Two Electron Energy	2501.56231271	Eh
Potential Energy	-2176.78037378	Eh
Kinetic Energy	1086.02048421	Eh
Virial Ratio	2.00436401
Dispersion correction	-0.024693181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.41005	19.66174	0.25169
y	-5.68057	4.64216	-1.03841
z	7.71354	-7.29248	0.42106
μ [Debye]			2.91912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75988957	Eh
Final Single Point Energy	-1090.78458276
Nuclear Repulsion	2140.15068065	Eh
Dispersion correction	-0.024693181	Eh

Report data

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