triticonazole_Z_CONF9_gas

Title:	triticonazole_Z_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432667
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_Z_CONF9_gas
Cl	5.929305	0.441689	-0.128068
O	-2.647785	0.075427	1.706746
N	-2.315218	-1.825006	-0.484670
N	-1.466295	-2.081369	-1.484477
N	-1.286465	-3.643004	0.113254
C	-3.045538	1.882967	0.045936
C	-2.444560	0.487000	0.383393
C	-2.340599	2.221087	-1.276197
C	-0.992776	0.653075	-0.013697
C	-0.937588	1.587844	-1.188584
C	-3.091643	-0.615758	-0.475772
C	-2.629598	2.890248	1.121962
C	-4.564404	1.888745	-0.070083
C	0.007997	0.082781	0.659622
C	1.445691	0.177912	0.411530
C	-2.186813	-2.760335	0.466190
C	2.321575	-0.068158	1.472438
C	2.007221	0.476929	-0.831380
C	-0.874312	-3.180363	-1.084893
C	3.693281	0.013649	1.320479
C	3.378954	0.559459	-1.000753
C	4.217792	0.335859	0.078665
H	-2.299120	3.298047	-1.444956
H	-2.893905	1.803617	-2.120744
H	-0.152629	2.336286	-1.056297
H	-0.700213	1.047654	-2.108544
H	-3.193708	-0.305207	-1.513473
H	-4.089790	-0.834535	-0.092653
H	-2.939391	3.894490	0.829710
H	-3.106790	2.680682	2.081156
H	-1.548568	2.920030	1.277227
H	-5.032327	1.541215	0.852772
H	-4.929005	2.899558	-0.260252
H	-4.926046	1.263954	-0.888001
H	-2.092027	0.610201	2.281572
H	-0.253921	-0.536628	1.513223
H	-2.764181	-2.757700	1.377065
H	1.918171	-0.329244	2.443299
H	1.374938	0.614105	-1.695596
H	-0.120391	-3.669285	-1.681505
H	4.350402	-0.176599	2.157740
H	3.794215	0.785541	-1.973187

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	C22	1.727199
O2	C7	1.400698
O2	H35	0.961912
N3	N4	1.336415
N3	C11	1.437079
N3	C16	1.339949
N4	C19	1.310686
N5	C19	1.348875
N5	C16	1.309311
C6	C12	1.531487
C6	C13	1.523302
C6	C8	1.536001
C6	C7	1.556848
C7	C11	1.540440
C7	C9	1.514245
C8	H24	1.092560
C8	H23	1.090891
C8	C10	1.541789
C9	C10	1.502398
C9	C14	1.334219
C10	H25	1.092623
C10	H26	1.092922
C11	H27	1.087972
C11	H28	1.091302
C12	H31	1.092529
C12	H29	1.090818
C12	H30	1.091642
C13	H32	1.091508
C13	H33	1.091257
C13	H34	1.090935
C14	C15	1.462041
C14	H36	1.086694
C15	C17	1.397587
C15	C18	1.396264
C16	H37	1.078450
C17	C20	1.382520
C17	H38	1.083269
C18	C21	1.384612
C18	H39	1.079569
C19	H40	1.078604
C20	C22	1.386013
C20	H41	1.081207
C21	C22	1.385204
C21	H42	1.081287

Total SCF energy

	Value	Units
Total Energy	-1359.59984072	Eh
Nuclear Repulsion	1953.47706347	Eh
Electronic Energy	-3313.07690418	Eh
One Electron Energy	-5737.84746112	Eh
Two Electron Energy	2424.77055694	Eh
Potential Energy	-2714.60070404	Eh
Kinetic Energy	1355.00086332	Eh
Virial Ratio	2.00339408
Dispersion correction	-0.023882645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.49915	34.29457	-1.20459
y	14.95654	-13.44665	1.50990
z	0.33290	-0.14534	0.18756
μ [Debye]			4.93266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.59984072	Eh
Final Single Point Energy	-1359.62372336
Nuclear Repulsion	1953.47706347	Eh
Dispersion correction	-0.023882645	Eh

Report data

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