oxpoconazole_CONF290_gas

Title:	oxpoconazole_CONF290_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212307
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF290_gas
Cl	-6.479002	4.650718	0.733175
O	1.757358	0.891096	0.758600
O	0.999911	-3.129413	0.219898
N	2.255602	-1.238668	0.205753
N	3.189941	-3.329832	-0.337051
N	4.352550	-4.770396	-1.534087
C	1.154601	-0.378122	0.730640
C	3.380159	-0.401101	-0.274129
C	2.654834	0.948519	-0.311242
C	-0.055105	-0.371261	-0.217804
C	0.786585	-0.745138	2.157702
C	4.528620	-0.321134	0.730653
C	3.891535	-0.756925	-1.663829
C	-1.119538	0.656118	0.151042
C	2.051695	-2.561934	0.055161
C	-2.253746	0.677994	-0.875897
C	-3.327530	1.660813	-0.506900
C	4.323408	-3.612580	0.385639
C	3.254249	-4.081851	-1.470690
C	-4.401778	1.280190	0.290754
C	-3.252020	2.990033	-0.909934
C	5.023060	-4.498139	-0.376952
C	-5.373168	2.189628	0.677286
C	-4.213282	3.914814	-0.534685
C	-5.271620	3.506767	0.260564
H	3.333936	1.788606	-0.161374
H	2.145392	1.092429	-1.274747
H	-0.499435	-1.365291	-0.237160
H	0.292169	-0.177245	-1.238818
H	0.151823	0.026641	2.590804
H	1.682220	-0.822998	2.773435
H	0.250512	-1.689974	2.198070
H	4.170470	-0.051302	1.723950
H	5.239936	0.442890	0.412946
H	5.078411	-1.255917	0.797844
H	4.549928	-1.623043	-1.670702
H	3.070177	-0.936365	-2.358594
H	4.470409	0.084275	-2.050295
H	-1.544301	0.429321	1.132510
H	-0.683343	1.654431	0.229944
H	-2.682827	-0.323894	-0.965236
H	-1.847913	0.924519	-1.861308
H	4.495045	-3.217247	1.371031
H	2.471055	-4.062294	-2.212685
H	-4.487504	0.250125	0.616219
H	-2.427601	3.313821	-1.534287
H	5.967498	-4.964405	-0.146154
H	-6.203848	1.876352	1.294470
H	-4.142266	4.943498	-0.860120

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.729091
O2	C7	1.405351
O2	C9	1.397613
O3	C15	1.206408
N4	C7	1.492732
N4	C8	1.482037
N4	C15	1.347327
N5	C15	1.427971
N5	C18	1.373672
N5	C19	1.361912
N6	C22	1.364796
N6	C19	1.297836
C7	C10	1.537199
C7	C11	1.518763
C8	C9	1.532628
C8	C12	1.528052
C8	C13	1.522952
C9	H27	1.099356
C9	H26	1.090590
C10	C14	1.524655
C10	H29	1.095770
C10	H28	1.088990
C11	H31	1.089657
C11	H30	1.089102
C11	H32	1.087069
C12	H34	1.091165
C12	H33	1.089826
C12	H35	1.086556
C13	H38	1.091819
C13	H37	1.090654
C13	H36	1.087975
C14	C16	1.530199
C14	H39	1.093225
C14	H40	1.092301
C16	C17	1.501700
C16	H42	1.093851
C16	H41	1.093559
C17	C20	1.391091
C17	C21	1.391030
C18	C22	1.362084
C18	H43	1.075521
C19	H44	1.079042
C20	C23	1.385671
C20	H45	1.083656
C21	C24	1.385661
C21	H46	1.083661
C22	H47	1.078255
C23	C25	1.385216
C23	H48	1.081243
C24	C25	1.385281
C24	H49	1.081269

Total SCF energy

	Value	Units
Total Energy	-1513.49297708	Eh
Nuclear Repulsion	2306.00278908	Eh
Electronic Energy	-3819.49576616	Eh
One Electron Energy	-6648.58712917	Eh
Two Electron Energy	2829.09136300	Eh
Potential Energy	-3021.69036306	Eh
Kinetic Energy	1508.19738598	Eh
Virial Ratio	2.00351121
Dispersion correction	-0.027131466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.45809	-29.49722	0.96087
y	-9.51297	10.62193	1.10896
z	-2.11122	2.19256	0.08134
μ [Debye]			3.73538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49297708	Eh
Final Single Point Energy	-1513.52010855
Nuclear Repulsion	2306.00278908	Eh
Dispersion correction	-0.027131466	Eh

Report data

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