Dicrotophos_CONF2_gas

Title:	Dicrotophos_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385151
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_CONF2_gas
P	-1.772649	0.493771	0.251850
O	-0.926030	-0.748541	0.834539
O	-2.144550	-0.077156	-1.198198
O	-3.099401	0.390395	1.119242
O	-1.166251	1.826799	0.279577
O	3.191919	-1.595224	-0.168157
N	3.263538	0.540617	-0.901499
C	0.429890	-0.953109	0.719007
C	1.146343	-0.384721	-0.251200
C	2.612260	-0.552760	-0.413474
C	0.903928	-1.845606	1.810665
C	4.661688	0.444245	-1.243726
C	2.704515	1.870606	-0.968188
C	-2.710416	0.799070	-2.167644
C	-3.801534	-0.827138	1.331785
H	0.648271	0.237016	-0.982392
H	1.974619	-2.004501	1.763718
H	0.637793	-1.424686	2.781766
H	0.416675	-2.819512	1.733591
H	5.290632	0.943824	-0.501157
H	4.964015	-0.596221	-1.302842
H	4.841210	0.918885	-2.210884
H	2.550527	2.194682	-2.001523
H	1.758732	1.944831	-0.438021
H	3.390223	2.579679	-0.498396
H	-3.716931	1.113064	-1.884053
H	-2.766249	0.243433	-3.100487
H	-2.093636	1.685855	-2.313193
H	-3.986034	-1.361625	0.398355
H	-4.756591	-0.565747	1.781034
H	-3.256881	-1.480671	2.013238

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	O3	1.602157
P1	O5	1.464736
P1	O4	1.588498
P1	O2	1.612337
O2	C8	1.376123
O3	C14	1.424009
O4	C15	1.421461
O6	C10	1.217750
N7	C12	1.442647
N7	C13	1.444239
N7	C10	1.363013
C8	C9	1.333293
C8	C11	1.487609
C9	C10	1.484413
C9	H16	1.081330
C11	H18	1.091347
C11	H17	1.083435
C11	H19	1.091718
C12	H22	1.092202
C12	H20	1.093873
C12	H21	1.085111
C13	H23	1.093855
C13	H25	1.092559
C13	H24	1.086781
C14	H26	1.091828
C14	H28	1.089949
C14	H27	1.087219
C15	H31	1.090014
C15	H30	1.087329
C15	H29	1.091333

Total SCF energy

	Value	Units
Total Energy	-1086.91225699	Eh
Nuclear Repulsion	1252.60590730	Eh
Electronic Energy	-2339.51816429	Eh
One Electron Energy	-3979.78820272	Eh
Two Electron Energy	1640.27003844	Eh
Potential Energy	-2169.84473867	Eh
Kinetic Energy	1082.93248168	Eh
Virial Ratio	2.00367500
Dispersion correction	-0.012737821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.96041	-8.09406	-1.13365
y	0.83906	-0.72023	0.11883
z	-4.08786	3.54337	-0.54449
μ [Debye]			3.21088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.91225699	Eh
Final Single Point Energy	-1086.92499481
Nuclear Repulsion	1252.6059073	Eh
Dispersion correction	-0.012737821	Eh

Report data

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