simeconazole_CONF48_gas

Title:	simeconazole_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434208
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20FN3OSi
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
simeconazole_CONF48_gas
Si	-3.237063	-0.056025	0.009538
F	2.273845	-4.000008	0.225364
O	-0.751175	1.485954	0.960528
N	1.731034	1.991205	-0.556167
N	1.885738	2.468982	0.683354
N	3.864000	1.857977	-0.160238
C	-1.820195	0.733680	-0.995876
C	-0.478336	0.900414	-0.284388
C	0.411575	1.848136	-1.120821
C	-4.529485	-0.547959	-1.279278
C	-4.010667	1.192213	1.185769
C	-2.696301	-1.594283	0.948036
C	0.251071	-0.432911	-0.136549
C	0.496891	-1.237682	-1.247045
C	0.718885	-0.867162	1.097372
C	1.175582	-2.440336	-1.137929
C	1.401977	-2.067314	1.229018
C	2.921157	1.620041	-1.038417
C	1.619984	-2.839484	0.107602
C	3.181093	2.371889	0.877218
H	-2.178109	1.718793	-1.319637
H	-1.692364	0.151053	-1.911843
H	-0.059357	2.831629	-1.180694
H	0.527645	1.469848	-2.135932
H	-5.419143	-0.970011	-0.808752
H	-4.144825	-1.298089	-1.972659
H	-4.856650	0.307378	-1.873551
H	-4.896113	0.775214	1.669125
H	-4.324519	2.096189	0.661020
H	-3.311709	1.492037	1.964833
H	-3.567101	-2.108673	1.359989
H	-2.035035	-1.350662	1.778739
H	-2.167843	-2.303351	0.309427
H	0.048183	1.927430	1.288950
H	0.149581	-0.938160	-2.229003
H	0.535599	-0.276392	1.983283
H	1.355319	-3.060614	-2.005682
H	1.757901	-2.399267	2.195037
H	3.051133	1.188654	-2.018785
H	3.644321	2.686641	1.798970

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Si1	C7	1.908404
Si1	C12	1.881340
Si1	C10	1.890344
Si1	C11	1.881510
F2	C19	1.337243
O3	H34	0.970430
O3	C8	1.402538
N4	N5	1.337392
N4	C18	1.336683
N4	C9	1.442316
N5	C20	1.313375
N6	C20	1.344166
N6	C18	1.310254
C7	C8	1.527940
C7	H21	1.096983
C7	H22	1.093065
C8	C9	1.545878
C8	C13	1.526973
C9	H24	1.089506
C9	H23	1.092072
C10	H26	1.091529
C10	H27	1.091695
C10	H25	1.091336
C11	H30	1.088750
C11	H28	1.091575
C11	H29	1.091347
C12	H33	1.090810
C12	H31	1.092060
C12	H32	1.089354
C13	C14	1.393300
C13	C15	1.389239
C14	H35	1.083780
C14	C16	1.385245
C15	H36	1.080482
C15	C17	1.387195
C16	C19	1.381362
C16	H37	1.081686
C17	C19	1.378894
C17	H38	1.081697
C18	H39	1.078939
C20	H40	1.078553

Total SCF energy

	Value	Units
Total Energy	-1174.47721108	Eh
Nuclear Repulsion	1774.84914397	Eh
Electronic Energy	-2949.32635505	Eh
One Electron Energy	-5134.21786889	Eh
Two Electron Energy	2184.89151385	Eh
Potential Energy	-2344.52262523	Eh
Kinetic Energy	1170.04541415	Eh
Virial Ratio	2.00378771
Dispersion correction	-0.022102709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.82767	27.30311	-0.52456
y	5.81069	-5.53545	0.27525
z	-2.21342	1.35128	-0.86214
μ [Debye]			2.65883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.47721108	Eh
Final Single Point Energy	-1174.49931379
Nuclear Repulsion	1774.84914397	Eh
Dispersion correction	-0.022102709	Eh

Report data

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