Pyriproxyfen_CONF113_gas

Title:	Pyriproxyfen_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349366
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyriproxyfen_CONF113_gas
O	2.460192	2.003668	-0.427231
O	2.694875	-0.416238	1.229250
O	-2.776461	0.619654	-1.419847
N	3.429306	-2.037830	-0.218750
C	3.793015	0.415513	0.863220
C	3.549235	1.112965	-0.470129
C	3.980908	1.393062	2.006626
C	1.197117	1.574976	-0.660089
C	0.853134	0.393784	-1.306700
C	0.182258	2.438688	-0.251160
C	-1.481983	0.942851	-1.114539
C	2.537413	-1.605622	0.645428
C	-0.482022	0.078281	-1.518271
C	-1.145530	2.133965	-0.482474
C	-3.742124	0.669772	-0.464213
C	1.392557	-2.331219	0.996394
C	-5.043100	0.874566	-0.909912
C	-3.488814	0.486386	0.890416
C	1.209931	-3.561073	0.408784
C	3.238026	-3.232218	-0.775728
C	2.152665	-4.036020	-0.501792
C	-6.086436	0.895199	-0.000319
C	-4.544274	0.519256	1.790006
C	-5.844669	0.723315	1.355157
H	4.695755	-0.191858	0.741993
H	4.426935	1.724788	-0.691429
H	3.468348	0.383593	-1.279144
H	3.082630	1.983574	2.180450
H	4.229803	0.867357	2.927548
H	4.796932	2.079979	1.782368
H	1.599660	-0.305698	-1.654490
H	0.446961	3.364341	0.243110
H	-0.742498	-0.847743	-2.013716
H	-1.917175	2.825156	-0.168009
H	0.682408	-1.918759	1.698781
H	-5.224929	1.013694	-1.967458
H	-2.480261	0.318952	1.245062
H	0.336068	-4.151351	0.651182
H	3.997296	-3.551055	-1.480559
H	2.041051	-4.996331	-0.983965
H	-7.096026	1.055855	-0.355286
H	-4.342439	0.378690	2.843742
H	-6.661286	0.747062	2.063602

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	C8	1.354016
O1	C6	1.407553
O2	C12	1.334270
O2	C5	1.425377
O3	C15	1.359505
O3	C11	1.368701
N4	C12	1.314945
N4	C20	1.331681
C5	H25	1.094776
C5	C7	1.516009
C5	C6	1.524365
C6	H27	1.092260
C6	H26	1.092547
C7	H29	1.089225
C7	H28	1.088955
C7	H30	1.089973
C8	C9	1.389836
C8	C10	1.393973
C9	H31	1.080525
C9	C13	1.388145
C10	H32	1.082222
C10	C14	1.381804
C11	C14	1.389770
C11	C13	1.382173
C12	C16	1.400130
C13	H33	1.082051
C14	H34	1.082621
C15	C18	1.390258
C15	C17	1.390369
C16	C19	1.375201
C16	H35	1.080640
C17	H36	1.082045
C17	C22	1.384318
C18	H37	1.082122
C18	C23	1.387205
C19	C21	1.394084
C19	H38	1.082045
C20	C21	1.378095
C20	H39	1.083944
C21	H40	1.080345
C22	C24	1.387556
C22	H41	1.082166
C23	C24	1.386276
C23	H42	1.082061
C24	H43	1.081352

Total SCF energy

	Value	Units
Total Energy	-1054.05440302	Eh
Nuclear Repulsion	1960.94310705	Eh
Electronic Energy	-3014.99751007	Eh
One Electron Energy	-5328.02808455	Eh
Two Electron Energy	2313.03057448	Eh
Potential Energy	-2103.59106771	Eh
Kinetic Energy	1049.53666468	Eh
Virial Ratio	2.00430451
Dispersion correction	-0.020946419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.16812	-4.75751	0.41060
y	0.40916	-0.93744	-0.52828
z	5.47731	-5.15435	0.32296
μ [Debye]			1.88844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05440302	Eh
Final Single Point Energy	-1054.07534944
Nuclear Repulsion	1960.94310705	Eh
Dispersion correction	-0.020946419	Eh

Report data

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