Dicrotophos_CONF77_octanol

Title:	Dicrotophos_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385097
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_CONF77_octanol
P	-2.182819	0.318697	-0.390833
O	-0.790272	0.239414	-1.184336
O	-2.672802	-1.188119	-0.456359
O	-1.827768	0.487026	1.150127
O	-3.050838	1.354592	-0.976643
O	2.572772	-1.427960	0.861986
N	3.604326	0.522484	0.381019
C	0.335206	-0.443509	-0.753953
C	1.276355	0.278781	-0.147327
C	2.531709	-0.293779	0.389785
C	0.354709	-1.887916	-1.113482
C	4.821800	0.134360	1.058040
C	3.660713	1.775836	-0.342233
C	-3.914884	-1.584932	0.139645
C	-1.647736	1.788273	1.722265
H	1.095476	1.338209	-0.007707
H	-0.157814	-2.046555	-2.061878
H	1.368512	-2.266451	-1.204292
H	-0.153411	-2.489379	-0.357276
H	4.624854	-0.623342	1.810454
H	5.564093	-0.257277	0.358250
H	5.251977	1.003655	1.556200
H	3.469540	2.633994	0.306848
H	4.655322	1.894388	-0.772268
H	2.954220	1.796102	-1.168067
H	-4.745351	-0.991320	-0.242922
H	-3.874678	-1.498982	1.225577
H	-4.071413	-2.626759	-0.127896
H	-2.524068	2.415682	1.562596
H	-0.768240	2.283756	1.311018
H	-1.504535	1.642232	2.789692

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	1.604718
P1	O4	1.590268
P1	O5	1.472993
P1	O3	1.585835
O2	C8	1.385032
O3	C14	1.433684
O4	C15	1.432828
O6	C10	1.229238
N7	C13	1.448159
N7	C10	1.347913
N7	C12	1.446112
C8	C9	1.332464
C8	C11	1.488608
C9	H16	1.083789
C9	C10	1.480617
C11	H18	1.085970
C11	H17	1.089633
C11	H19	1.091692
C12	H20	1.085830
C12	H21	1.092742
C12	H22	1.090362
C13	H24	1.090060
C13	H25	1.086989
C13	H23	1.092835
C14	H26	1.090141
C14	H27	1.090070
C14	H28	1.086960
C15	H30	1.090019
C15	H31	1.086846
C15	H29	1.089538

Solvation input


CPCM Dielectric	-0.03730653Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1086.93211418	Eh
Nuclear Repulsion	1248.23013040	Eh
Electronic Energy	-2335.16224457	Eh
One Electron Energy	-3971.63180618	Eh
Two Electron Energy	1636.46956160	Eh
Potential Energy	-2169.82643032	Eh
Kinetic Energy	1082.89431614	Eh
Virial Ratio	2.00372871
Dispersion correction	-0.012831054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.91965	-11.93960	0.98006
y	1.29936	-0.43957	0.85979
z	5.01232	-4.19018	0.82213
μ [Debye]			3.91772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.93211418	Eh
Final Single Point Energy	-1086.94494523
CPCM Dielectric	-0.03730653	Eh
Nuclear Repulsion	1248.2301304	Eh
Dispersion correction	-0.012831054	Eh

Report data

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