Propetamphos_CONF105_gas

Title:	Propetamphos_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395081
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_CONF105_gas
S	-1.868751	0.033951	2.166941
P	-2.144824	-0.455320	0.335556
O	-1.216161	-1.644173	-0.291518
O	2.828708	0.538376	0.333122
O	-3.506342	-1.233532	-0.008884
O	3.034202	-1.206838	-1.052772
N	-2.053044	0.798158	-0.732954
C	4.216213	0.877132	0.187047
C	-1.664773	2.170759	-0.453909
C	0.110049	-1.579274	-0.589497
C	4.595339	1.658120	1.429829
C	4.435149	1.676776	-1.085152
C	-0.370144	2.578563	-1.136913
C	0.927684	-0.682774	-0.019553
C	2.355032	-0.523462	-0.327659
C	0.451831	-2.624810	-1.592797
C	-4.722862	-0.734513	0.527653
H	4.803868	-0.043197	0.138986
H	-1.572436	2.272180	0.626728
H	-2.476321	2.836381	-0.760071
H	-2.216614	0.580150	-1.705295
H	4.017468	2.579766	1.511791
H	5.651114	1.927051	1.390678
H	4.433630	1.071711	2.333997
H	3.841459	2.592597	-1.078314
H	4.179129	1.100209	-1.972249
H	5.484770	1.960887	-1.167699
H	0.472153	1.987471	-0.780712
H	-0.431471	2.458991	-2.219967
H	-0.155260	3.628676	-0.936497
H	0.542705	-0.015315	0.740365
H	-0.108021	-2.455429	-2.514614
H	0.152207	-3.603786	-1.215024
H	1.510502	-2.641801	-1.818565
H	-4.704032	-0.736127	1.618194
H	-4.930134	0.280474	0.180792
H	-5.513164	-1.394464	0.178915

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	1.915613
P2	O5	1.605610
P2	O3	1.633710
P2	N7	1.649650
O3	C10	1.360822
O4	C8	1.435710
O4	C15	1.337348
O5	C17	1.420145
O6	C15	1.205846
N7	C9	1.453497
N7	H21	1.009817
C8	H18	1.093002
C8	C11	1.515977
C8	C12	1.518504
C9	H20	1.093343
C9	H19	1.089307
C9	C13	1.519494
C10	C14	1.340550
C10	C16	1.488815
C11	H24	1.089745
C11	H23	1.090192
C11	H22	1.090910
C12	H27	1.090522
C12	H25	1.091441
C12	H26	1.088539
C13	H30	1.090449
C13	H29	1.091359
C13	H28	1.088914
C14	H31	1.082213
C14	C15	1.468888
C16	H33	1.091275
C16	H34	1.082610
C16	H32	1.091728
C17	H36	1.092462
C17	H37	1.087074
C17	H35	1.090705

Total SCF energy

	Value	Units
Total Energy	-1488.51061572	Eh
Nuclear Repulsion	1626.55411738	Eh
Electronic Energy	-3115.06473310	Eh
One Electron Energy	-5278.08073157	Eh
Two Electron Energy	2163.01599847	Eh
Potential Energy	-2972.30563459	Eh
Kinetic Energy	1483.79501888	Eh
Virial Ratio	2.00317806
Dispersion correction	-0.017355807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.13315	-14.78007	-0.64692
y	14.50654	-13.52252	0.98402
z	-7.94299	6.95354	-0.98945
μ [Debye]			3.90959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51061572	Eh
Final Single Point Energy	-1488.52797152
Nuclear Repulsion	1626.55411738	Eh
Dispersion correction	-0.017355807	Eh

Report data

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