Pyriproxyfen_CONF332_gas

Title:	Pyriproxyfen_CONF332_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349300
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_CONF332_gas
O	1.881978	1.473471	-0.152764
O	3.810093	-0.611308	-0.038822
O	-3.486782	0.878577	0.895537
N	3.276739	-2.825080	0.243169
C	2.892440	-0.540625	-1.123691
C	2.535287	0.930665	-1.271106
C	3.517799	-1.066064	-2.404572
C	0.559170	1.272414	0.025385
C	-0.262851	0.532049	-0.819671
C	-0.001689	1.882056	1.146321
C	-2.167212	1.026370	0.564540
C	3.947232	-1.761008	0.625998
C	-1.618279	0.408176	-0.545398
C	-1.353139	1.767502	1.409265
C	-4.453318	1.193613	-0.008636
C	4.823148	-1.756947	1.718270
C	-4.279035	2.136563	-1.015283
C	-5.675010	0.547933	0.140763
C	4.977687	-2.931329	2.418323
C	3.434336	-3.950524	0.934524
C	4.268653	-4.065298	2.026233
C	-5.334933	2.422304	-1.868472
C	-6.720619	0.848759	-0.715535
C	-6.557200	1.783604	-1.728072
H	2.003594	-1.132216	-0.886457
H	3.451458	1.513333	-1.388837
H	1.949037	1.071367	-2.187074
H	3.792061	-2.113624	-2.299020
H	2.811070	-0.993108	-3.232500
H	4.410837	-0.498894	-2.672145
H	0.125245	0.031644	-1.695873
H	0.635440	2.456108	1.806072
H	-2.242369	-0.180479	-1.205641
H	-1.781200	2.247734	2.279402
H	5.347704	-0.852624	1.993089
H	-3.333910	2.650059	-1.133045
H	-5.795871	-0.182615	0.929873
H	5.644177	-2.968273	3.270081
H	2.860411	-4.801795	0.586547
H	4.364065	-5.003859	2.552636
H	-5.195507	3.158746	-2.649100
H	-7.668656	0.341642	-0.593005
H	-7.373882	2.012403	-2.398970

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	1.404329
O1	C8	1.349808
O2	C5	1.422682
O2	C12	1.335142
O3	C15	1.360503
O3	C11	1.368454
N4	C20	1.330200
N4	C12	1.314674
C5	H25	1.093758
C5	C6	1.521178
C5	C7	1.519150
C6	H26	1.092123
C6	H27	1.096578
C7	H30	1.091235
C7	H29	1.090987
C7	H28	1.087999
C8	C10	1.393816
C8	C9	1.392113
C9	C13	1.388436
C9	H31	1.081089
C10	H32	1.082008
C10	C14	1.381550
C11	C13	1.383999
C11	C14	1.387643
C12	C16	1.400108
C13	H33	1.082554
C14	H34	1.082126
C15	C17	1.390276
C15	C18	1.389876
C16	C19	1.375910
C16	H35	1.080965
C17	C22	1.387263
C17	H36	1.082038
C18	H37	1.082129
C18	C23	1.384572
C19	H38	1.082158
C19	C21	1.393682
C20	H39	1.084039
C20	C21	1.378799
C21	H40	1.080324
C22	H41	1.082204
C22	C24	1.386213
C23	H42	1.082107
C23	C24	1.387758
C24	H43	1.081398

Total SCF energy

	Value	Units
Total Energy	-1054.05569492	Eh
Nuclear Repulsion	1863.70605671	Eh
Electronic Energy	-2917.76175163	Eh
One Electron Energy	-5133.49723153	Eh
Two Electron Energy	2215.73547990	Eh
Potential Energy	-2103.58377080	Eh
Kinetic Energy	1049.52807588	Eh
Virial Ratio	2.00431396
Dispersion correction	-0.017905245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.05586	-3.45884	0.59703
y	-2.65428	2.33548	-0.31880
z	-8.34816	7.93727	-0.41089
μ [Debye]			2.01253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05569492	Eh
Final Single Point Energy	-1054.07360017
Nuclear Repulsion	1863.70605671	Eh
Dispersion correction	-0.017905245	Eh

Report data

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