imibenconazole_cis_CONF148_gas

Title:	imibenconazole_cis_CONF148_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437044
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_CONF148_gas
Cl	0.163248	2.023201	-1.685583
Cl	6.147429	-0.529166	-1.081894
Cl	-4.038760	4.951323	-0.082022
S	-0.382701	-0.055199	1.486310
N	-0.768495	-3.231958	0.420683
N	-1.509868	-0.321032	-0.895620
N	-0.095727	-3.876467	1.379333
N	-2.208045	-4.615211	1.276613
C	-0.161280	-2.200919	-0.384501
C	1.088929	-0.899790	2.140952
C	-0.721998	-0.839146	-0.053556
C	2.330322	-0.786724	1.302349
C	2.694790	0.399684	0.673436
C	3.161869	-1.894610	1.171731
C	-2.081700	0.929328	-0.662239
C	3.866926	0.483639	-0.058504
C	4.339411	-1.823504	0.443046
C	-2.029328	-3.685061	0.374858
C	-1.423563	2.106543	-1.016824
C	-3.359123	1.028949	-0.120143
C	4.686600	-0.629702	-0.166976
C	-2.020806	3.343653	-0.845119
C	-3.967297	2.257400	0.065068
C	-3.291923	3.410769	-0.300045
C	-0.998404	-4.693939	1.865957
H	-0.371468	-2.384667	-1.437465
H	0.915335	-2.252214	-0.239912
H	0.858927	-1.941461	2.360217
H	1.233749	-0.399916	3.102298
H	2.049900	1.266703	0.737484
H	2.880214	-2.833147	1.634711
H	4.140935	1.409673	-0.544902
H	4.976656	-2.691547	0.347035
H	-2.762586	-3.313594	-0.324819
H	-3.881913	0.121796	0.152863
H	-1.494423	4.243730	-1.129832
H	-4.959258	2.315333	0.490148
H	-0.773605	-5.375394	2.671184

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	1.723994
Cl2	C21	1.726616
Cl3	C24	1.725864
S4	C11	1.760932
S4	C10	1.818677
N5	C18	1.340560
N5	C9	1.442246
N5	N7	1.336794
N6	C11	1.264220
N6	C15	1.394582
N7	C25	1.311445
N8	C25	1.347871
N8	C18	1.307777
C9	H26	1.089346
C9	H27	1.087491
C9	C11	1.509422
C10	C12	1.502363
C10	H28	1.089062
C10	H29	1.093176
C12	C13	1.391378
C12	C14	1.391382
C13	C16	1.384445
C13	H30	1.082454
C14	H31	1.083758
C14	C17	1.386594
C15	C19	1.394529
C15	C20	1.391259
C16	C21	1.386780
C16	H32	1.081297
C17	H33	1.081110
C17	C21	1.384857
C18	H34	1.079446
C19	C22	1.384422
C20	H35	1.082020
C20	C23	1.383210
C22	C24	1.384684
C22	H36	1.080870
C23	C24	1.385532
C23	H37	1.080757
C25	H38	1.078567

Total SCF energy

	Value	Units
Total Energy	-2653.51244885	Eh
Nuclear Repulsion	2691.35764139	Eh
Electronic Energy	-5344.87009024	Eh
One Electron Energy	-8997.78890822	Eh
Two Electron Energy	3652.91881798	Eh
Potential Energy	-5300.73598148	Eh
Kinetic Energy	2647.22353262	Eh
Virial Ratio	2.00237566
Dispersion correction	-0.022696492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.06558	1.29886	0.23328
y	-19.90083	19.69394	-0.20689
z	10.37068	-9.97653	0.39415
μ [Debye]			1.27743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51244885	Eh
Final Single Point Energy	-2653.53514535
Nuclear Repulsion	2691.35764139	Eh
Dispersion correction	-0.022696492	Eh

Report data

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