bitertanol_RS_CONF72_gas

Title:	bitertanol_RS_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210486
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_CONF72_gas
O	3.989125	0.367917	1.362192
O	1.355107	0.548201	0.551592
N	2.156697	-1.576355	0.026474
N	2.659908	-2.100089	1.151262
N	1.673056	-3.694744	-0.068070
C	3.990558	1.746955	-0.589278
C	3.679207	0.354389	0.006143
C	2.248187	-0.154042	-0.250132
C	3.642918	1.773468	-2.079464
C	3.258121	2.884798	0.125342
C	5.501648	1.966995	-0.443779
C	0.016039	0.426175	0.351667
C	1.565471	-2.548068	-0.685047
C	-0.576272	0.145179	-0.873202
C	-0.789115	0.653075	1.462147
C	2.349280	-3.368252	1.051616
C	-2.779479	0.319739	0.124705
C	-1.958335	0.091980	-0.974262
C	-2.164485	0.605817	1.344070
C	-4.247875	0.266135	0.001633
C	-4.866493	-0.747342	-0.729417
C	-5.050837	1.230469	0.609606
C	-6.245889	-0.793760	-0.852254
C	-6.430465	1.183879	0.489019
C	-7.033661	0.172018	-0.243513
H	4.316781	-0.357337	-0.549938
H	2.025997	-0.053816	-1.316639
H	4.085608	0.932296	-2.619537
H	2.565780	1.766908	-2.260234
H	4.026703	2.685838	-2.537678
H	2.182392	2.861164	-0.040607
H	3.622897	3.843292	-0.249409
H	3.432263	2.860331	1.199653
H	5.809093	1.968982	0.600402
H	5.785761	2.926958	-0.878331
H	6.071923	1.191400	-0.960628
H	3.790191	-0.504979	1.728431
H	1.079020	-2.375424	-1.632467
H	0.009872	-0.003254	-1.770725
H	-0.323002	0.861076	2.416165
H	2.621782	-4.083810	1.811098
H	-2.402733	-0.101512	-1.942461
H	-2.773011	0.765356	2.225349
H	-4.262555	-1.522595	-1.184594
H	-4.589138	2.040417	1.160881
H	-6.707211	-1.593082	-1.417408
H	-7.035789	1.946583	0.961236
H	-8.110768	0.136021	-0.338676

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	1.391079
O1	H37	0.967292
O2	C8	1.390503
O2	C12	1.359398
N3	C8	1.451846
N3	C13	1.341654
N3	N4	1.338905
N4	C16	1.309449
N5	C16	1.348174
N5	C13	1.306561
C6	C7	1.546191
C6	C11	1.533943
C6	C9	1.530428
C6	C10	1.530305
C7	C8	1.540129
C7	H26	1.105568
C8	H27	1.094007
C9	H28	1.093263
C9	H29	1.092221
C9	H30	1.090720
C10	H32	1.091884
C10	H31	1.088710
C10	H33	1.088608
C11	H36	1.092655
C11	H35	1.091368
C11	H34	1.088504
C12	C15	1.390296
C12	C14	1.389279
C13	H38	1.078909
C14	C18	1.386774
C14	H39	1.082194
C15	C19	1.381238
C15	H40	1.081978
C16	H41	1.078468
C17	C20	1.474519
C17	C19	1.395317
C17	C18	1.390640
C18	H42	1.082746
C19	H43	1.082778
C20	C22	1.394388
C20	C21	1.394367
C21	C23	1.385632
C21	H44	1.083026
C22	C24	1.385671
C22	H45	1.083091
C23	C25	1.387039
C23	H46	1.082189
C24	C25	1.387195
C24	H47	1.082185
C25	H48	1.081902

Total SCF energy

	Value	Units
Total Energy	-1090.75668975	Eh
Nuclear Repulsion	2142.37127918	Eh
Electronic Energy	-3233.12796893	Eh
One Electron Energy	-5736.81473803	Eh
Two Electron Energy	2503.68676910	Eh
Potential Energy	-2176.78621767	Eh
Kinetic Energy	1086.02952792	Eh
Virial Ratio	2.00435270
Dispersion correction	-0.024009288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.33954	-14.75781	-0.41827
y	15.01459	-14.72805	0.28654
z	-7.90139	7.04658	-0.85481
μ [Debye]			2.52619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75668975	Eh
Final Single Point Energy	-1090.78069904
Nuclear Repulsion	2142.37127918	Eh
Dispersion correction	-0.024009288	Eh

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