Dicrotophos_CONF24_gas

Title:	Dicrotophos_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385150
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H16NO5P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Dicrotophos_CONF24_gas
P	-2.308523	0.379825	0.241114
O	-0.823873	-0.106650	-0.201695
O	-3.154975	-0.364030	-0.884470
O	-2.655213	-0.453367	1.544771
O	-2.496722	1.823374	0.385671
O	3.165069	0.053852	1.331967
N	3.794829	-0.255939	-0.813600
C	0.386598	0.244421	0.342264
C	1.448830	-0.285583	-0.275089
C	2.854206	-0.131523	0.168134
C	0.378209	1.166919	1.510366
C	5.193816	-0.324223	-0.465533
C	3.499265	-0.306672	-2.224378
C	-3.251380	0.204690	-2.186562
C	-2.548269	-1.869269	1.623298
H	1.249338	-0.915120	-1.133586
H	-0.087486	2.116587	1.247349
H	-0.197195	0.744843	2.336925
H	1.386313	1.340984	1.865890
H	5.734999	0.551520	-0.833415
H	5.306948	-0.369313	0.612318
H	5.652695	-1.213823	-0.904460
H	3.432757	-1.330513	-2.606771
H	2.573582	0.213250	-2.459018
H	4.294424	0.198351	-2.774653
H	-4.047702	-0.322046	-2.706839
H	-2.319645	0.074579	-2.739833
H	-3.496273	1.266329	-2.141612
H	-2.769753	-2.141853	2.651965
H	-1.542903	-2.214269	1.377158
H	-3.266395	-2.356737	0.963949

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
P1	O2	1.623861
P1	O5	1.462925
P1	O3	1.592715
P1	O4	1.585536
O2	C8	1.372728
O3	C14	1.424142
O4	C15	1.422105
O6	C10	1.218814
N7	C10	1.365303
N7	C12	1.443253
N7	C13	1.442299
C8	C11	1.488467
C8	C9	1.338046
C9	H16	1.083112
C9	C10	1.481642
C11	H19	1.083037
C11	H18	1.091988
C11	H17	1.089917
C12	H22	1.092984
C12	H21	1.084710
C12	H20	1.093226
C13	H23	1.094942
C13	H25	1.090930
C13	H24	1.087320
C14	H27	1.091406
C14	H28	1.090445
C14	H26	1.087321
C15	H30	1.091041
C15	H29	1.086974
C15	H31	1.089987

Total SCF energy

	Value	Units
Total Energy	-1086.91116256	Eh
Nuclear Repulsion	1232.83291034	Eh
Electronic Energy	-2319.74407290	Eh
One Electron Energy	-3940.16716823	Eh
Two Electron Energy	1620.42309533	Eh
Potential Energy	-2169.84682036	Eh
Kinetic Energy	1082.93565780	Eh
Virial Ratio	2.00367104
Dispersion correction	-0.012195366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.53261	-13.44185	0.09076
y	-4.61854	3.30810	-1.31044
z	-7.31251	5.68533	-1.62719
μ [Debye]			5.31547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.91116256	Eh
Final Single Point Energy	-1086.92335793
Nuclear Repulsion	1232.83291034	Eh
Dispersion correction	-0.012195366	Eh

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