triadimefon_CONF13_water

Title:	triadimefon_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466980
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H17ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
triadimefon_CONF13_water
Cl	-5.474410	0.235523	0.342743
O	0.276937	0.184472	-0.783647
O	3.212005	0.337803	-1.135607
N	1.610246	-1.511297	0.111901
N	1.949294	-2.186777	-0.992670
N	1.994660	-3.589022	0.674521
C	2.610136	2.132477	0.353130
C	2.465143	0.777111	-0.299325
C	1.268429	-0.093157	0.142632
C	3.194877	1.873978	1.752522
C	3.572296	2.995845	-0.455114
C	1.260037	2.844877	0.484035
C	-1.051783	0.149302	-0.437127
C	1.642159	-2.392428	1.104754
C	-1.551586	-0.404839	0.731209
C	-1.909090	0.720664	-1.368947
C	2.174123	-3.432407	-0.629894
C	-2.920031	-0.373074	0.968533
C	-3.271204	0.745080	-1.133788
C	-3.769737	0.199071	0.039681
H	0.984364	0.105664	1.178232
H	3.332843	2.831297	2.256786
H	2.536834	1.267773	2.377001
H	4.165483	1.380082	1.696911
H	4.563664	2.550055	-0.532340
H	3.685108	3.962580	0.036516
H	3.199008	3.179266	-1.463506
H	1.425836	3.815789	0.952660
H	0.550689	2.308387	1.116631
H	0.794873	3.021326	-0.486304
H	1.404876	-2.118223	2.120691
H	-0.922649	-0.871152	1.477646
H	-1.510315	1.150974	-2.278207
H	2.463736	-4.194468	-1.335105
H	-3.307382	-0.803022	1.881788
H	-3.932760	1.194504	-1.861485
H	1.999557	-1.748784	-1.908712

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.731787
O2	C9	1.384965
O2	C13	1.373612
O3	C8	1.204227
N4	C14	1.327843
N4	N5	1.338396
N4	C9	1.459077
N5	C17	1.316719
N5	H37	1.016611
N6	C17	1.325984
N6	C14	1.319543
C7	C10	1.538519
C7	C11	1.524603
C7	C8	1.511204
C7	C12	1.532128
C8	C9	1.544285
C9	H21	1.092104
C10	H23	1.091091
C10	H22	1.090769
C10	H24	1.090459
C11	H26	1.090414
C11	H27	1.090799
C11	H25	1.089726
C12	H28	1.090765
C12	H30	1.090445
C12	H29	1.091409
C13	C15	1.386320
C13	C16	1.389143
C14	H31	1.078712
C15	C18	1.389235
C15	H32	1.081748
C16	H33	1.082101
C16	C19	1.382480
C17	H34	1.077931
C18	C20	1.382793
C18	H35	1.081171
C19	C20	1.386972
C19	H36	1.081287

Solvation input


CPCM Dielectric	-0.12519130Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1318.54506074	Eh
Nuclear Repulsion	1699.46274643	Eh
Electronic Energy	-3018.00780717	Eh
One Electron Energy	-5155.26118220	Eh
Two Electron Energy	2137.25337503	Eh
Potential Energy	-2632.63575145	Eh
Kinetic Energy	1314.09069071	Eh
Virial Ratio	2.00338970

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	27.25307	-24.12051	3.13257
y	15.59192	-17.35103	-1.75912
z	4.47261	-4.16436	0.30825
μ [Debye]			9.16546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.54506074	Eh
Dispersion correction	-0.01909271	Eh
Final Single Point Energy	-1318.56415346	Eh
CPCM Dielectric	-0.1251913	Eh
Nuclear Repulsion	1699.46274643	Eh

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