triticonazole_E_CONF1_gas

Title:	triticonazole_E_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432706
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_E_CONF1_gas
O	1.299138	0.785042	-1.347584
N	0.714251	-1.916988	-0.419543
N	-0.265032	-1.569330	-1.262005
N	-1.042362	-2.990273	0.278536
C	3.521928	0.703446	-0.442939
C	2.063717	0.165980	-0.363310
C	4.113349	0.261532	0.899707
C	1.694527	0.441590	1.089597
C	2.969652	0.413447	1.910185
C	2.038771	-1.369241	-0.571764
C	3.480495	2.233944	-0.507153
C	4.314171	0.182604	-1.635560
C	0.505644	0.648610	1.654136
C	0.228852	-2.760748	0.496820
C	-1.300418	-2.232234	-0.803151
H	4.990636	0.851440	1.169229
H	4.453185	-0.776544	0.845735
H	3.067877	1.341400	2.476834
H	2.963560	-0.393455	2.646635
H	2.683992	-1.881380	0.141729
H	2.389881	-1.610785	-1.575907
H	4.493266	2.632625	-0.423931
H	3.061115	2.583562	-1.448884
H	2.886637	2.671312	0.297528
H	5.287220	0.674206	-1.683364
H	4.508423	-0.890059	-1.579748
H	3.796932	0.387701	-2.573846
H	0.502083	0.262463	-1.525517
H	0.831030	-3.182174	1.286950
H	-2.271843	-2.160330	-1.265314
C	-0.839287	0.728932	1.056975
C	-3.434857	0.842628	0.045889
C	-1.174197	1.631527	0.048528
C	-1.850549	-0.077578	1.576993
C	-3.139529	-0.036481	1.074204
C	-2.460396	1.686255	-0.462641
H	-0.422601	2.303950	-0.338206
H	-1.623484	-0.773291	2.374663
H	-3.903704	-0.687413	1.475581
H	-2.704614	2.388382	-1.247895
Cl	-5.038447	0.897870	-0.599616
H	0.508380	0.750817	2.738318

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.391623
O1	H28	0.969560
N2	C14	1.336886
N2	N3	1.337761
N2	C10	1.441371
N3	C15	1.312255
N4	C14	1.310082
N4	C15	1.345832
C5	C11	1.532405
C5	C6	1.556146
C5	C12	1.523572
C5	C7	1.532242
C6	C10	1.549509
C6	C8	1.524205
C7	C9	1.533684
C7	H17	1.093619
C7	H16	1.090993
C8	C9	1.516608
C8	C13	1.332293
C9	H18	1.091712
C9	H19	1.092468
C10	H21	1.090837
C10	H20	1.089802
C11	H22	1.091594
C11	H23	1.088563
C11	H24	1.091545
C12	H27	1.090863
C12	H26	1.091538
C12	H25	1.091230
C13	H42	1.088992
C13	C31	1.473734
C14	H29	1.079131
C15	H30	1.078161
C31	C33	1.394205
C31	C34	1.394105
C32	C35	1.384732
C32	C36	1.385599
C32	Cl41	1.729517
C33	C36	1.385134
C33	H37	1.080098
C34	C35	1.384180
C34	H38	1.082521
C35	H39	1.081101
C36	H40	1.081318

Total SCF energy

	Value	Units
Total Energy	-1359.59454345	Eh
Nuclear Repulsion	2036.36869890	Eh
Electronic Energy	-3395.96324235	Eh
One Electron Energy	-5903.88058551	Eh
Two Electron Energy	2507.91734316	Eh
Potential Energy	-2714.59331937	Eh
Kinetic Energy	1354.99877592	Eh
Virial Ratio	2.00339171
Dispersion correction	-0.027232294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.16260	-38.36291	1.79970
y	2.99586	-3.24993	-0.25407
z	2.44668	-1.82832	0.61836
μ [Debye]			4.87988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.59454345	Eh
Final Single Point Energy	-1359.62177574
Nuclear Repulsion	2036.3686989	Eh
Dispersion correction	-0.027232294	Eh

Report data

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