bitertanol_RR_CONF9_gas

Title:	bitertanol_RR_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210635
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_CONF9_gas
O	-4.587576	0.496372	-0.277286
O	-1.260972	-0.507388	-0.820356
N	-2.182508	1.579566	-0.385548
N	-2.445360	2.494664	0.552192
N	-2.270033	3.460000	-1.461439
C	-3.876671	-1.640971	0.686548
C	-3.574828	-0.467623	-0.277737
C	-2.183422	0.175284	-0.036753
C	-2.724015	-2.647908	0.712739
C	-4.134754	-1.134562	2.108959
C	-5.133520	-2.352805	0.179132
C	0.067243	-0.426045	-0.524480
C	-2.096966	2.168069	-1.585017
C	0.624064	0.474822	0.374161
C	0.887118	-1.323791	-1.199336
C	-2.485958	3.608358	-0.140569
C	2.834760	-0.423133	-0.079877
C	1.995549	0.463054	0.586088
C	2.249872	-1.317112	-0.978010
C	4.292072	-0.412481	0.145940
C	5.179907	-0.542140	-0.921551
C	4.817046	-0.268572	1.429724
C	6.549559	-0.529003	-0.712456
C	6.186539	-0.252164	1.639740
C	7.058829	-0.382894	0.569338
H	-3.556288	-0.865411	-1.298605
H	-1.916836	0.142530	1.026199
H	-1.818079	-2.251980	1.174436
H	-3.016220	-3.522838	1.295725
H	-2.463192	-2.995277	-0.287793
H	-4.299588	-1.978231	2.780450
H	-5.027728	-0.510196	2.171492
H	-3.295792	-0.567707	2.519136
H	-5.983335	-1.674715	0.110648
H	-5.408423	-3.168957	0.849611
H	-4.970280	-2.784015	-0.810790
H	-4.585996	0.977059	0.556461
H	-1.894431	1.634157	-2.499338
H	0.026712	1.210607	0.895149
H	0.445261	-2.031578	-1.888435
H	-2.669923	4.562668	0.326944
H	2.418320	1.192262	1.265358
H	2.869126	-2.039579	-1.494476
H	4.794645	-0.627101	-1.930062
H	4.146176	-0.193371	2.276487
H	7.221332	-0.622887	-1.555620
H	6.573298	-0.145929	2.644775
H	8.128199	-0.370741	0.732937

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	1.398194
O1	H37	0.962391
O2	C8	1.389600
O2	C12	1.363200
N3	C8	1.446951
N3	C13	1.338798
N3	N4	1.336358
N4	C16	1.312204
N5	C16	1.346600
N5	C13	1.309316
C6	C7	1.548451
C6	C10	1.531767
C6	C11	1.530963
C6	C9	1.530759
C7	C8	1.551584
C7	H26	1.095788
C8	H27	1.096361
C9	H29	1.091219
C9	H28	1.091166
C9	H30	1.090760
C10	H33	1.092441
C10	H32	1.091396
C10	H31	1.090801
C11	H36	1.092032
C11	H35	1.091429
C11	H34	1.089349
C12	C15	1.390530
C12	C14	1.388944
C13	H38	1.077991
C14	C18	1.387812
C14	H39	1.081498
C15	C19	1.380626
C15	H40	1.082154
C16	H41	1.078480
C17	C20	1.474742
C17	C19	1.395685
C17	C18	1.390364
C18	H42	1.082537
C19	H43	1.082669
C20	C21	1.394489
C20	C22	1.394421
C21	C23	1.385583
C21	H44	1.082931
C22	C24	1.385600
C22	H45	1.082926
C23	C25	1.386975
C23	H46	1.082136
C24	C25	1.386990
C24	H47	1.082111
C25	H48	1.081880

Total SCF energy

	Value	Units
Total Energy	-1090.75606645	Eh
Nuclear Repulsion	2136.27185845	Eh
Electronic Energy	-3227.02792490	Eh
One Electron Energy	-5724.45556538	Eh
Two Electron Energy	2497.42764048	Eh
Potential Energy	-2176.78021771	Eh
Kinetic Energy	1086.02415126	Eh
Virial Ratio	2.00435710
Dispersion correction	-0.024407526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.13894	13.52730	0.38836
y	-15.67273	14.55950	-1.11323
z	8.48339	-7.87396	0.60943
μ [Debye]			3.37353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75606645	Eh
Final Single Point Energy	-1090.78047397
Nuclear Repulsion	2136.27185845	Eh
Dispersion correction	-0.024407526	Eh

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