Dicrotophos_CONF4_gas

Title:	Dicrotophos_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385146
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_CONF4_gas
P	-2.120402	0.077694	-0.361907
O	-1.066196	-0.986312	-0.943423
O	-1.979919	0.036969	1.234375
O	-1.411398	1.462124	-0.700654
O	-3.470617	-0.156791	-0.877322
O	3.090805	-1.569339	0.018200
N	3.062851	0.547171	0.806213
C	0.301940	-1.060597	-0.845608
C	0.988137	-0.462950	0.130785
C	2.461459	-0.562538	0.287691
C	0.835194	-1.882013	-1.966672
C	4.457873	0.505950	1.170851
C	2.424818	1.832477	0.948696
C	-2.626359	-0.999991	1.967381
C	-2.128395	2.679593	-0.517132
H	0.458017	0.097830	0.887636
H	0.452528	-2.901699	-1.894332
H	0.492368	-1.477089	-2.919888
H	1.917221	-1.930213	-1.957481
H	4.823857	-0.514752	1.135026
H	5.063222	1.113932	0.492595
H	4.594351	0.893528	2.183238
H	1.515579	1.896328	0.356713
H	2.180125	2.059598	1.990946
H	3.096958	2.614901	0.589756
H	-2.517170	-0.758649	3.021864
H	-2.157592	-1.967438	1.778804
H	-3.685785	-1.061310	1.718867
H	-3.117239	2.633530	-0.973933
H	-1.550416	3.463519	-1.000065
H	-2.232922	2.916504	0.542700

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	O5	1.464144
P1	O3	1.602969
P1	O4	1.591880
P1	O2	1.606742
O2	C8	1.373638
O3	C14	1.424945
O4	C15	1.424779
O6	C10	1.217518
N7	C12	1.442479
N7	C13	1.442012
N7	C10	1.364548
C8	C11	1.488579
C8	C9	1.334688
C9	H16	1.080891
C9	C10	1.484997
C11	H19	1.083139
C11	H18	1.090923
C11	H17	1.091525
C12	H22	1.092598
C12	H21	1.093673
C12	H20	1.084924
C13	H24	1.094415
C13	H25	1.092153
C13	H23	1.086847
C14	H28	1.089909
C14	H26	1.087245
C14	H27	1.091447
C15	H31	1.091007
C15	H30	1.087117
C15	H29	1.090230

Total SCF energy

	Value	Units
Total Energy	-1086.91107737	Eh
Nuclear Repulsion	1259.96508738	Eh
Electronic Energy	-2346.87616476	Eh
One Electron Energy	-3994.30923390	Eh
Two Electron Energy	1647.43306914	Eh
Potential Energy	-2169.84340307	Eh
Kinetic Energy	1082.93232570	Eh
Virial Ratio	2.00367405
Dispersion correction	-0.012866664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.20115	-10.97661	0.22454
y	6.65272	-5.10361	1.54911
z	5.89899	-4.86922	1.02977
μ [Debye]			4.76246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.91107737	Eh
Final Single Point Energy	-1086.92394403
Nuclear Repulsion	1259.96508738	Eh
Dispersion correction	-0.012866664	Eh

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