Dicrotophos_CONF45_water

Title:	Dicrotophos_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385074
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_CONF45_water
P	-2.260355	0.450170	0.164794
O	-0.828242	-0.243224	-0.112705
O	-3.144609	-0.287509	-0.921872
O	-2.811571	-0.134239	1.525657
O	-2.244067	1.924934	0.153796
O	3.107237	1.291334	0.572340
N	3.772391	-0.384126	-0.788027
C	0.396930	0.165642	0.373465
C	1.425046	-0.034117	-0.456123
C	2.823827	0.341384	-0.163988
C	0.410520	0.683818	1.767646
C	5.164881	0.007687	-0.719921
C	3.498359	-1.593461	-1.541695
C	-2.975716	-0.011279	-2.321213
C	-2.799507	-1.535333	1.837293
H	1.206778	-0.469108	-1.424121
H	-0.019279	1.686023	1.819510
H	-0.177146	0.035320	2.418722
H	1.418190	0.736259	2.163040
H	5.617142	-0.085406	-1.707267
H	5.267361	1.039254	-0.399407
H	5.724843	-0.625946	-0.029329
H	3.287669	-1.383047	-2.592462
H	4.373715	-2.239055	-1.498783
H	2.667937	-2.153205	-1.119320
H	-3.712499	-0.610615	-2.847926
H	-1.978841	-0.293033	-2.659107
H	-3.150844	1.042351	-2.535364
H	-3.475333	-2.086591	1.184876
H	-3.142015	-1.626741	2.864051
H	-1.795634	-1.951629	1.760597

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	1.615162
P1	O4	1.580291
P1	O5	1.474895
P1	O3	1.583325
O2	C8	1.380065
O3	C14	1.436309
O4	C15	1.435384
O6	C10	1.234871
N7	C13	1.451069
N7	C10	1.347428
N7	C12	1.448166
C8	C11	1.487425
C8	C9	1.336092
C9	C10	1.477475
C9	H16	1.083457
C11	H19	1.083737
C11	H18	1.090780
C11	H17	1.091711
C12	H20	1.089981
C12	H21	1.085063
C12	H22	1.091772
C13	H24	1.088522
C13	H23	1.092143
C13	H25	1.086883
C14	H28	1.089342
C14	H27	1.089641
C14	H26	1.086038
C15	H29	1.089162
C15	H31	1.089470
C15	H30	1.086232

Solvation input


CPCM Dielectric	-0.04905272Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1086.93033460	Eh
Nuclear Repulsion	1234.28563949	Eh
Electronic Energy	-2321.21597409	Eh
One Electron Energy	-3943.69855586	Eh
Two Electron Energy	1622.48258176	Eh
Potential Energy	-2169.80064463	Eh
Kinetic Energy	1082.87031002	Eh
Virial Ratio	2.00374932
Dispersion correction	-0.012488105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.57211	-13.21553	0.35657
y	-9.78953	5.90114	-3.88838
z	-4.10381	2.61612	-1.48769
μ [Debye]			10.62091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.9303346	Eh
Final Single Point Energy	-1086.94282271
CPCM Dielectric	-0.04905272	Eh
Nuclear Repulsion	1234.28563949	Eh
Dispersion correction	-0.012488105	Eh

Report data

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