imibenconazole_cis_CONF91_gas

Title:	imibenconazole_cis_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437011
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H13Cl3N4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
imibenconazole_cis_CONF91_gas
Cl	-2.006750	0.482951	3.407265
Cl	3.283539	1.032568	-3.873718
Cl	-2.896616	4.862947	0.438807
S	0.802267	-2.640832	1.451100
N	-1.593215	-2.462048	-0.412020
N	0.161072	-0.095955	1.378834
N	-1.832479	-3.775628	-0.396310
N	-1.097338	-3.134142	-2.415416
C	-1.664190	-1.671013	0.787231
C	2.408783	-1.799758	1.357546
C	-0.270562	-1.271442	1.233111
C	2.630355	-1.104473	0.044280
C	2.395416	-1.750704	-1.165267
C	3.075276	0.211274	0.018213
C	-0.610869	1.036725	1.158382
C	2.592728	-1.101051	-2.372552
C	3.290069	0.872262	-1.181478
C	-1.142413	-2.096250	-1.622088
C	-1.618801	1.450769	2.030725
C	-0.323459	1.848817	0.061631
C	3.041745	0.210831	-2.373320
C	-2.319387	2.627766	1.819151
C	-1.024144	3.016996	-0.172043
C	-2.020398	3.402485	0.712289
C	-1.527935	-4.136099	-1.618352
H	-2.155232	-2.272644	1.551329
H	-2.275436	-0.785164	0.613672
H	3.134179	-2.602708	1.507662
H	2.504889	-1.107276	2.192496
H	2.028315	-2.769495	-1.174196
H	3.243294	0.739724	0.947965
H	2.394153	-1.612731	-3.304092
H	3.636154	1.896715	-1.187334
H	-0.865459	-1.082503	-1.870722
H	0.473532	1.548135	-0.606701
H	-3.093616	2.928382	2.510641
H	-0.792981	3.627277	-1.033640
H	-1.626369	-5.157194	-1.951243

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	1.726858
Cl2	C21	1.727689
Cl3	C24	1.724964
S4	C11	1.753200
S4	C10	1.815778
N5	C9	1.438394
N5	N7	1.335285
N5	C18	1.342123
N6	C11	1.260679
N6	C15	1.388328
N7	C25	1.309990
N8	C25	1.350793
N8	C18	1.307142
C9	H27	1.090171
C9	H26	1.089462
C9	C11	1.516794
C10	H29	1.088995
C10	H28	1.092457
C10	C12	1.502392
C12	C13	1.391336
C12	C14	1.389181
C13	C16	1.385106
C13	H30	1.082949
C14	H31	1.082556
C14	C17	1.386470
C15	C20	1.394618
C15	C19	1.395830
C16	C21	1.386597
C16	H32	1.081210
C17	H33	1.081348
C17	C21	1.385512
C18	H34	1.079910
C19	C22	1.385968
C20	H35	1.082715
C20	C23	1.382102
C22	H36	1.080721
C22	C24	1.383737
C23	H37	1.080846
C23	C24	1.386783
C25	H38	1.078490

Total SCF energy

	Value	Units
Total Energy	-2653.51039754	Eh
Nuclear Repulsion	2762.77537985	Eh
Electronic Energy	-5416.28577738	Eh
One Electron Energy	-9140.52564436	Eh
Two Electron Energy	3724.23986698	Eh
Potential Energy	-5300.74047650	Eh
Kinetic Energy	2647.23007897	Eh
Virial Ratio	2.00237241
Dispersion correction	-0.024976950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.38589	-8.01755	0.36833
y	-14.75777	14.98972	0.23196
z	-1.75680	2.48479	0.72799
μ [Debye]			2.15596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51039754	Eh
Final Single Point Energy	-2653.53537449
Nuclear Repulsion	2762.77537985	Eh
Dispersion correction	-0.024976950	Eh

Report data

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