imibenconazole_cis_CONF117_gas

Title:	imibenconazole_cis_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208913
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_CONF117_gas
Cl	0.311474	2.128418	-1.357865
Cl	6.022873	-0.311711	-0.983329
Cl	-3.869597	5.078554	0.254251
S	-0.593373	-0.351599	1.341995
N	-0.933398	-3.300842	-0.167124
N	-1.570434	-0.182808	-1.118083
N	-0.229432	-4.143406	0.596020
N	-2.381882	-4.761168	0.531469
C	-0.322014	-2.176170	-0.831519
C	0.851368	-1.304391	1.909338
C	-0.860383	-0.861983	-0.322977
C	2.126409	-1.036000	1.163167
C	2.928696	-2.102510	0.770642
C	2.547770	0.258439	0.875099
C	-2.089750	1.055950	-0.744653
C	4.130097	-1.888608	0.111198
C	3.744064	0.485886	0.218207
C	-2.217006	-3.686155	-0.194734
C	-1.330353	2.222026	-0.841425
C	-3.413009	1.167621	-0.330571
C	4.531776	-0.591830	-0.159291
C	-1.872610	3.459306	-0.539336
C	-3.967746	2.395493	-0.017573
C	-3.191154	3.537464	-0.124108
C	-1.138757	-5.000654	0.994194
H	-0.529066	-2.214784	-1.900671
H	0.754380	-2.252895	-0.692575
H	0.622902	-2.368804	1.927031
H	0.943556	-0.985178	2.950494
H	2.606235	-3.117853	0.970520
H	1.927675	1.102303	1.148803
H	4.744127	-2.725221	-0.191875
H	4.062319	1.495354	-0.002253
H	-2.977822	-3.159560	-0.750588
H	-4.015134	0.271432	-0.262694
H	-1.267692	4.350753	-0.624419
H	-4.997229	2.461956	0.304471
H	-0.894807	-5.829895	1.639137

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	1.723679
Cl2	C21	1.726521
Cl3	C24	1.725804
S4	C10	1.821254
S4	C11	1.761794
N5	C9	1.442255
N5	C18	1.340477
N5	N7	1.337113
N6	C15	1.394152
N6	C11	1.263980
N7	C25	1.311598
N8	C25	1.347898
N8	C18	1.307749
C9	C11	1.508491
C9	H26	1.089701
C9	H27	1.088033
C10	C12	1.501511
C10	H29	1.092887
C10	H28	1.088800
C12	C14	1.391438
C12	C13	1.391109
C13	C16	1.387078
C13	H30	1.083907
C14	C17	1.383603
C14	H31	1.082376
C15	C19	1.394913
C15	C20	1.391024
C16	C21	1.384248
C16	H32	1.081114
C17	C21	1.387251
C17	H33	1.081163
C18	H34	1.079406
C19	C22	1.384255
C20	C23	1.383246
C20	H35	1.081812
C22	C24	1.384587
C22	H36	1.080668
C23	C24	1.385115
C23	H37	1.080724
C25	H38	1.078473

Total SCF energy

	Value	Units
Total Energy	-2653.51219619	Eh
Nuclear Repulsion	2699.18590535	Eh
Electronic Energy	-5352.69810154	Eh
One Electron Energy	-9013.43754020	Eh
Two Electron Energy	3660.73943867	Eh
Potential Energy	-5300.73948126	Eh
Kinetic Energy	2647.22728507	Eh
Virial Ratio	2.00237415
Dispersion correction	-0.022917744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.46359	2.59898	0.13538
y	-21.43868	21.18595	-0.25273
z	7.10413	-6.75962	0.34450
μ [Debye]			1.13924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51219619	Eh
Final Single Point Energy	-2653.53511393
Nuclear Repulsion	2699.18590535	Eh
Dispersion correction	-0.022917744	Eh

Report data

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