imibenconazole_cis_CONF16_gas

Title:	imibenconazole_cis_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208886
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H13Cl3N4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
imibenconazole_cis_CONF16_gas
Cl	-1.463172	-0.508672	3.395713
Cl	4.379709	1.870136	-3.602372
Cl	-4.189886	3.357127	0.862168
S	1.700143	-2.692046	0.905506
N	-1.923817	-1.979650	-0.324122
N	0.290882	-0.480517	0.945175
N	-1.588141	-1.743233	-1.594885
N	-3.666712	-1.008807	-1.178327
C	-0.986607	-2.588619	0.573086
C	2.946039	-1.408437	1.223525
C	0.244560	-1.729486	0.802271
C	3.284040	-0.591946	0.011872
C	3.915000	-1.175783	-1.081714
C	2.994050	0.766038	-0.034915
C	-0.807766	0.367397	0.920773
C	4.254558	-0.427557	-2.195286
C	3.330267	1.530528	-1.141346
C	-3.167439	-1.529422	-0.090367
C	-1.670398	0.504893	2.007624
C	-1.010190	1.199227	-0.179532
C	3.959138	0.927022	-2.217187
C	-2.706153	1.424673	2.001567
C	-2.050672	2.106992	-0.210161
C	-2.894592	2.218041	0.884147
C	-2.661729	-1.160427	-2.068332
H	-0.696295	-3.565137	0.180861
H	-1.478786	-2.752110	1.533990
H	3.816276	-1.962518	1.580257
H	2.590818	-0.784556	2.042982
H	4.140532	-2.235514	-1.072576
H	2.491127	1.235274	0.799839
H	4.745115	-0.891624	-3.039518
H	3.101832	2.587071	-1.165375
H	-3.650990	-1.600691	0.872316
H	-0.338451	1.108177	-1.022342
H	-3.360376	1.511660	2.857481
H	-2.205344	2.726496	-1.082062
H	-2.726831	-0.836527	-3.095162

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	C19	1.731198
Cl2	C21	1.727739
Cl3	C24	1.725047
S4	C10	1.816878
S4	C11	1.748114
N5	C9	1.433244
N5	C18	1.343109
N5	N7	1.335444
N6	C15	1.388013
N6	C11	1.257971
N7	C25	1.310117
N8	C25	1.350958
N8	C18	1.305362
C9	C11	1.518686
C9	H27	1.091928
C9	H26	1.091654
C10	C12	1.499668
C10	H28	1.091593
C10	H29	1.089458
C12	C13	1.391009
C12	C14	1.389390
C13	C16	1.383902
C13	H30	1.083503
C14	C17	1.386245
C14	H31	1.081632
C15	C19	1.394376
C15	C20	1.394126
C16	C21	1.386592
C16	H32	1.081079
C17	C21	1.384605
C17	H33	1.081223
C18	H34	1.079657
C19	C22	1.385215
C20	C23	1.381151
C20	H35	1.081597
C22	C24	1.383318
C22	H36	1.080816
C23	C24	1.386378
C23	H37	1.080703
C25	H38	1.078670

Total SCF energy

	Value	Units
Total Energy	-2653.51170907	Eh
Nuclear Repulsion	2761.56095097	Eh
Electronic Energy	-5415.07266004	Eh
One Electron Energy	-9138.77767959	Eh
Two Electron Energy	3723.70501955	Eh
Potential Energy	-5300.73823012	Eh
Kinetic Energy	2647.22652105	Eh
Virial Ratio	2.00237425
Dispersion correction	-0.025068074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.59154	-6.99126	0.60028
y	-11.55865	10.58452	-0.97413
z	-1.72692	2.59093	0.86401
μ [Debye]			3.64442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51170907	Eh
Final Single Point Energy	-2653.53677714
Nuclear Repulsion	2761.56095097	Eh
Dispersion correction	-0.025068074	Eh

Report data

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