Propetamphos_CONF56_gas

Title:	Propetamphos_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394949
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF56_gas
S	-1.210545	2.491969	-0.894562
P	-1.796992	0.730551	-0.426921
O	-1.080669	-0.546176	-1.144635
O	3.222595	0.162621	0.437777
O	-1.578955	0.260967	1.097564
O	2.935521	-1.937396	-0.279510
N	-3.374594	0.457810	-0.786350
C	4.567996	-0.112680	0.852109
C	-4.127929	-0.745633	-0.482122
C	0.160711	-1.064545	-0.912457
C	4.572438	-0.787116	2.213242
C	5.287470	1.221603	0.869426
C	-5.147567	-0.539240	0.624969
C	1.158165	-0.323450	-0.414954
C	2.503327	-0.825087	-0.102385
C	0.185686	-2.498332	-1.309860
C	-1.731512	1.189805	2.159721
H	5.039808	-0.772885	0.119729
H	-3.429276	-1.533335	-0.200874
H	-4.619724	-1.095324	-1.392591
H	-3.843579	1.194766	-1.285865
H	4.071988	-1.753524	2.185471
H	4.083299	-0.160385	2.960597
H	5.598916	-0.956766	2.539954
H	6.333393	1.075283	1.138279
H	4.846949	1.901964	1.599192
H	5.257262	1.702859	-0.107538
H	-5.700748	-1.459346	0.814804
H	-4.659441	-0.242489	1.552875
H	-5.871001	0.233011	0.362094
H	0.996278	0.727322	-0.212619
H	-0.152394	-2.598882	-2.342678
H	-0.508285	-3.067527	-0.688035
H	1.174784	-2.928843	-1.216557
H	-1.085128	2.057244	2.022200
H	-2.764552	1.532914	2.247305
H	-1.451345	0.670161	3.072704

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.914472
P2	O5	1.610001
P2	N7	1.640855
P2	O3	1.630418
O3	C10	1.365151
O4	C8	1.434422
O4	C15	1.335922
O5	C17	1.419222
O6	C15	1.206398
N7	H21	1.006264
N7	C9	1.452014
C8	C12	1.515999
C8	H18	1.093095
C8	C11	1.519068
C9	H19	1.089812
C9	H20	1.092291
C9	C13	1.519181
C10	C14	1.338524
C10	C16	1.488052
C11	H22	1.088653
C11	H24	1.090495
C11	H23	1.091141
C12	H26	1.090646
C12	H25	1.089792
C12	H27	1.089485
C13	H29	1.089650
C13	H30	1.090336
C13	H28	1.090248
C14	H31	1.082252
C14	C15	1.469285
C16	H32	1.091385
C16	H34	1.082756
C16	H33	1.091900
C17	H35	1.090493
C17	H37	1.087226
C17	H36	1.092047

Total SCF energy

	Value	Units
Total Energy	-1488.51229500	Eh
Nuclear Repulsion	1602.50257351	Eh
Electronic Energy	-3091.01486851	Eh
One Electron Energy	-5230.10754426	Eh
Two Electron Energy	2139.09267575	Eh
Potential Energy	-2972.31425080	Eh
Kinetic Energy	1483.80195581	Eh
Virial Ratio	2.00317451
Dispersion correction	-0.016394874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.35276	-5.57083	-1.21808
y	-6.94435	6.58517	-0.35918
z	12.49508	-11.66358	0.83151
μ [Debye]			3.85828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.512295	Eh
Final Single Point Energy	-1488.52868987
Nuclear Repulsion	1602.50257351	Eh
Dispersion correction	-0.016394874	Eh

Report data

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