imibenconazole_cis_CONF153_gas

Title:	imibenconazole_cis_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437039
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_CONF153_gas
Cl	-2.249386	0.351529	2.746333
Cl	4.791664	1.098458	-3.354114
Cl	-3.088651	4.934907	0.081541
S	0.482360	-2.685362	0.543647
N	-2.403736	-2.839660	0.041469
N	-0.121938	-0.132053	0.682889
N	-2.274015	-3.913375	-0.745175
N	-3.320396	-4.456222	1.162354
C	-1.857662	-1.566786	-0.334561
C	2.029607	-1.889188	1.068450
C	-0.529569	-1.273998	0.335439
C	2.710997	-1.139448	-0.037610
C	3.157559	-1.805481	-1.174769
C	2.919076	0.231341	0.053540
C	-0.872608	1.025177	0.520770
C	3.798100	-1.126427	-2.196567
C	3.561250	0.926372	-0.960212
C	-3.026555	-3.184260	1.180764
C	-1.863818	1.400543	1.428650
C	-0.581687	1.900991	-0.523765
C	3.995967	0.241389	-2.082296
C	-2.546493	2.599410	1.301873
C	-1.258478	3.097858	-0.668941
C	-2.240498	3.441791	0.247255
C	-2.838329	-4.856905	-0.034048
H	-2.574270	-0.777625	-0.108329
H	-1.711080	-1.580118	-1.415159
H	2.646512	-2.718276	1.420768
H	1.820855	-1.246111	1.922411
H	2.994719	-2.871998	-1.273742
H	2.568804	0.769509	0.924194
H	4.141667	-1.654936	-3.074876
H	3.719945	1.992663	-0.876469
H	-3.237501	-2.481126	1.972022
H	0.200980	1.630667	-1.220719
H	-3.309624	2.867087	2.018817
H	-1.020758	3.761038	-1.488610
H	-2.910507	-5.871671	-0.391802

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	1.727826
Cl2	C21	1.727780
Cl3	C24	1.725172
S4	C11	1.749085
S4	C10	1.817494
N5	C18	1.343371
N5	C9	1.435202
N5	N7	1.337348
N6	C11	1.261318
N6	C15	1.388873
N7	C25	1.309351
N8	C25	1.350671
N8	C18	1.305591
C9	H26	1.089717
C9	H27	1.090576
C9	C11	1.516066
C10	H28	1.091827
C10	H29	1.089208
C10	C12	1.499924
C12	C13	1.391455
C12	C14	1.389485
C13	C16	1.384008
C13	H30	1.083407
C14	H31	1.081829
C14	C17	1.386776
C15	C20	1.393822
C15	C19	1.395580
C16	C21	1.386770
C16	H32	1.081104
C17	H33	1.081283
C17	C21	1.384649
C18	H34	1.079345
C19	C22	1.385424
C20	H35	1.082307
C20	C23	1.382611
C22	H36	1.080754
C22	C24	1.384001
C23	H37	1.080822
C23	C24	1.386387
C25	H38	1.078400

Total SCF energy

	Value	Units
Total Energy	-2653.51232586	Eh
Nuclear Repulsion	2681.49436502	Eh
Electronic Energy	-5335.00669088	Eh
One Electron Energy	-8977.95668407	Eh
Two Electron Energy	3642.94999319	Eh
Potential Energy	-5300.74024828	Eh
Kinetic Energy	2647.22792243	Eh
Virial Ratio	2.00237396
Dispersion correction	-0.022170095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.97924	-4.58112	0.39812
y	-15.22681	15.65680	0.42999
z	-0.61037	0.62478	0.01442
μ [Debye]			1.48994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51232586	Eh
Final Single Point Energy	-2653.53449595
Nuclear Repulsion	2681.49436502	Eh
Dispersion correction	-0.022170095	Eh

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