Dicrotophos_CONF21_octanol

Title:	Dicrotophos_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385127
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_CONF21_octanol
P	-2.233417	0.445681	0.242800
O	-0.834745	-0.275746	-0.130964
O	-3.152154	-0.129194	-0.913190
O	-2.793334	-0.270090	1.535012
O	-2.153074	1.907428	0.397174
O	3.212627	-0.627690	1.162366
N	3.743311	0.038548	-0.927703
C	0.401191	-0.074867	0.438410
C	1.434907	-0.299653	-0.378369
C	2.855913	-0.298682	0.032014
C	0.420050	0.322959	1.871015
C	5.163573	-0.116623	-0.704793
C	3.373509	0.569044	-2.223067
C	-3.007238	0.329896	-2.264152
C	-2.993587	-1.685559	1.631255
H	1.206186	-0.553041	-1.406889
H	-0.030115	-0.453746	2.493248
H	1.431663	0.488844	2.222102
H	-0.143273	1.243515	2.031769
H	5.655449	0.852596	-0.593250
H	5.355261	-0.703350	0.187971
H	5.616196	-0.629894	-1.555066
H	2.440946	1.125982	-2.180479
H	4.144946	1.264599	-2.552753
H	3.284107	-0.214763	-2.979899
H	-3.846834	-0.073593	-2.824245
H	-2.077834	-0.034862	-2.701891
H	-3.033889	1.418205	-2.318954
H	-3.884449	-1.986202	1.080728
H	-3.134389	-1.909873	2.685496
H	-2.133307	-2.245553	1.264297

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	1.584573
P1	O5	1.472070
P1	O4	1.579762
P1	O2	1.617541
O2	C8	1.375528
O3	C14	1.434177
O4	C15	1.432800
O6	C10	1.230117
N7	C12	1.445998
N7	C13	1.447808
N7	C10	1.349910
C8	C11	1.486936
C8	C9	1.336497
C9	C10	1.479078
C9	H16	1.083685
C11	H18	1.083578
C11	H19	1.091145
C11	H17	1.092288
C12	H20	1.092598
C12	H22	1.091457
C12	H21	1.085366
C13	H24	1.089773
C13	H23	1.087045
C13	H25	1.093225
C14	H28	1.090014
C14	H27	1.090163
C14	H26	1.086936
C15	H30	1.086999
C15	H31	1.090107
C15	H29	1.089542

Solvation input


CPCM Dielectric	-0.03594438Eh
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	-1086.93336913	Eh
Nuclear Repulsion	1233.60983890	Eh
Electronic Energy	-2320.54320803	Eh
One Electron Energy	-3942.21646257	Eh
Two Electron Energy	1621.67325454	Eh
Potential Energy	-2169.81626381	Eh
Kinetic Energy	1082.88289468	Eh
Virial Ratio	2.00374045
Dispersion correction	-0.012427667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.43873	-12.50209	-0.06336
y	-3.04216	1.82651	-1.21565
z	-6.95364	4.60736	-2.34627
μ [Debye]			6.71863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.93336913	Eh
Final Single Point Energy	-1086.94579679
CPCM Dielectric	-0.03594438	Eh
Nuclear Repulsion	1233.6098389	Eh
Dispersion correction	-0.012427667	Eh

Report data

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