propiconazole_RR_CONF101_water

Title:	propiconazole_RR_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207214
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF101_water
Cl	0.379681	-1.152868	2.342940
Cl	1.155060	-5.348676	-0.845267
O	-0.662893	0.934483	0.565174
O	0.157990	1.200603	-1.503489
N	1.555492	2.673113	0.474912
N	1.907737	3.558767	-0.461199
N	0.876980	4.588206	1.246655
C	0.424824	0.625123	-0.260138
C	-1.708782	1.524175	-0.206167
C	-1.251435	1.267586	-1.634019
C	-3.046295	0.910634	0.147471
C	1.709484	1.255191	0.288704
C	0.596536	-0.888059	-0.373090
C	-4.194960	1.572614	-0.604865
C	0.583558	-1.743539	0.727694
C	0.810457	-1.462637	-1.622053
C	-5.546042	0.989182	-0.222864
C	0.753040	-3.113150	0.592207
C	0.980775	-2.826831	-1.787591
C	0.933640	3.299316	1.474796
C	0.945863	-3.642765	-0.671434
C	1.486458	4.684818	0.049888
H	-1.729440	2.602199	-0.000759
H	-1.658900	0.327505	-2.027390
H	-1.498052	2.071764	-2.324670
H	-3.214457	1.012215	1.223105
H	-3.022225	-0.161647	-0.071254
H	2.536031	1.081886	-0.397870
H	1.977178	0.803812	1.242191
H	-4.048578	1.465674	-1.683974
H	-4.189594	2.647352	-0.401758
H	0.845900	-0.833072	-2.499705
H	-6.357606	1.482706	-0.758231
H	-5.598482	-0.075953	-0.454756
H	-5.738679	1.103210	0.845379
H	0.735069	-3.753295	1.463095
H	1.138622	-3.238437	-2.774331
H	0.563301	2.789196	2.348972
H	1.631263	5.623531	-0.461282

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	C15	1.731900
Cl2	C21	1.727459
O3	C9	1.427091
O3	C8	1.399990
O4	C10	1.417040
O4	C8	1.395815
N5	C12	1.438364
N5	N6	1.335950
N5	C20	1.333641
N6	C22	1.306398
N7	C22	1.346495
N7	C20	1.310151
C8	C12	1.532503
C8	C13	1.527077
C9	C10	1.521107
C9	C11	1.513418
C9	H23	1.097613
C10	H24	1.097507
C10	H25	1.088357
C11	C14	1.524355
C11	H27	1.094626
C11	H26	1.093428
C12	H28	1.088393
C12	H29	1.088366
C13	C15	1.394181
C13	C16	1.391334
C14	C17	1.520441
C14	H30	1.094230
C14	H31	1.093775
C15	C18	1.386692
C16	C19	1.384715
C16	H32	1.080686
C17	H35	1.091446
C17	H34	1.091346
C17	H33	1.090330
C18	C21	1.383641
C18	H36	1.080997
C19	C21	1.383031
C19	H37	1.080736
C20	H38	1.077756
C22	H39	1.078631

Solvation input


CPCM Dielectric	-0.02690935Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1817.03623906	Eh
Nuclear Repulsion	2155.48022350	Eh
Electronic Energy	-3972.51646256	Eh
One Electron Energy	-6776.12320142	Eh
Two Electron Energy	2803.60673886	Eh
Potential Energy	-3628.97428885	Eh
Kinetic Energy	1811.93804979	Eh
Virial Ratio	2.00281367
Dispersion correction	-0.021340886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.00025	27.06824	-0.93200
y	22.85247	-23.96619	-1.11372
z	-8.32200	7.62423	-0.69777
μ [Debye]			4.09528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03623906	Eh
Final Single Point Energy	-1817.05757994
CPCM Dielectric	-0.02690935	Eh
Nuclear Repulsion	2155.4802235	Eh
Dispersion correction	-0.021340886	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License