oxpoconazole_CONF75_gas

Title:	oxpoconazole_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435832
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF75_gas
Cl	-5.363649	3.515165	1.433875
O	1.889185	1.399710	0.562123
O	3.229973	-2.175611	-1.643329
N	2.603676	-0.629427	-0.101992
N	1.582619	-2.749513	-0.194965
N	-0.070418	-4.206907	-0.255629
C	1.569057	0.043585	0.742169
C	3.646125	0.341681	-0.506514
C	3.279593	1.493409	0.429819
C	0.127363	-0.146355	0.277783
C	1.701100	-0.312047	2.224905
C	5.053154	-0.166850	-0.227435
C	3.498502	0.794921	-1.960003
C	-0.142622	0.158123	-1.188137
C	2.544421	-1.830021	-0.712900
C	-1.602897	-0.101967	-1.569675
C	-2.567397	0.784740	-0.832728
C	1.530485	-3.332232	1.047828
C	0.609598	-3.341206	-0.942968
C	-2.665889	2.136592	-1.151468
C	-3.357370	0.299111	0.202994
C	0.500940	-4.221295	0.984284
C	-3.519837	2.981039	-0.462925
C	-4.218795	1.129133	0.905311
C	-4.293594	2.469329	0.567288
H	3.791416	1.399709	1.398018
H	3.529343	2.468050	0.010086
H	-0.475803	0.521081	0.900071
H	-0.211487	-1.154237	0.524358
H	1.245869	-1.271946	2.452870
H	1.182910	0.443624	2.815191
H	2.741503	-0.344114	2.548910
H	5.338833	-0.968375	-0.904367
H	5.144898	-0.529103	0.797360
H	5.768223	0.647308	-0.358498
H	4.231514	1.575943	-2.169106
H	3.670163	-0.017821	-2.659742
H	2.508264	1.211340	-2.145879
H	0.112058	1.198646	-1.401792
H	0.491258	-0.450037	-1.838750
H	-1.845292	-1.151526	-1.380912
H	-1.717612	0.049502	-2.645993
H	2.242932	-3.107212	1.821156
H	0.448681	-3.081991	-1.978049
H	-2.065293	2.542248	-1.957358
H	-3.303764	-0.749677	0.469726
H	0.151915	-4.882265	1.761316
H	-3.586844	4.027770	-0.725602
H	-4.827819	0.734827	1.707011

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	1.729093
O2	C9	1.399828
O2	C7	1.404982
O3	C15	1.206280
N4	C15	1.348386
N4	C8	1.481009
N4	C7	1.495323
N5	C19	1.362490
N5	C15	1.427860
N5	C18	1.373613
N6	C19	1.297804
N6	C22	1.365299
C7	C11	1.530495
C7	C10	1.526504
C8	C13	1.529657
C8	C9	1.528902
C8	C12	1.521913
C9	H27	1.090172
C9	H26	1.099160
C10	H29	1.091533
C10	C14	1.521355
C10	H28	1.093857
C11	H32	1.090159
C11	H30	1.086559
C11	H31	1.089953
C12	H34	1.090802
C12	H33	1.087332
C12	H35	1.091492
C13	H37	1.086118
C13	H38	1.090195
C13	H36	1.091341
C14	H40	1.093142
C14	C16	1.531542
C14	H39	1.092336
C16	H42	1.092961
C16	H41	1.093600
C16	C17	1.503197
C17	C21	1.390184
C17	C20	1.392408
C18	H43	1.075291
C18	C22	1.361776
C19	H44	1.079110
C20	C23	1.384344
C20	H45	1.083850
C21	C24	1.387169
C21	H46	1.083502
C22	H47	1.078183
C23	C25	1.386321
C23	H48	1.081265
C24	C25	1.384189
C24	H49	1.081254

Total SCF energy

	Value	Units
Total Energy	-1513.49345748	Eh
Nuclear Repulsion	2431.66103671	Eh
Electronic Energy	-3945.15449419	Eh
One Electron Energy	-6899.98756326	Eh
Two Electron Energy	2954.83306907	Eh
Potential Energy	-3021.69269617	Eh
Kinetic Energy	1508.19923869	Eh
Virial Ratio	2.00351029
Dispersion correction	-0.030131204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.66835	-29.42407	1.24428
y	-5.32358	6.31333	0.98975
z	-4.52828	5.08714	0.55886
μ [Debye]			4.28364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49345748	Eh
Final Single Point Energy	-1513.52358868
Nuclear Repulsion	2431.66103671	Eh
Dispersion correction	-0.030131204	Eh

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