Propetamphos_CONF290_gas

Title:	Propetamphos_CONF290_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395002
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_CONF290_gas
S	-1.191706	1.871902	1.467281
P	-1.861941	0.695013	0.115285
O	-0.916573	0.342234	-1.158266
O	3.464065	0.176938	0.266164
O	-2.177316	-0.818537	0.568842
O	2.871671	-1.726765	-0.749643
N	-3.235177	1.251653	-0.604916
C	4.799260	-0.301814	0.487653
C	-3.878233	0.640949	-1.758263
C	0.222934	-0.428739	-1.090302
C	4.843702	-1.192338	1.716999
C	5.672348	0.928557	0.633756
C	-5.378940	0.867518	-1.725608
C	1.299076	0.067451	-0.473364
C	2.594780	-0.621053	-0.356289
C	0.057505	-1.721711	-1.803899
C	-2.854804	-1.054045	1.794959
H	5.120910	-0.875603	-0.385453
H	-3.670120	-0.428937	-1.740149
H	-3.457182	1.025112	-2.692048
H	-3.404224	2.236495	-0.469637
H	5.867800	-1.519024	1.901170
H	4.231474	-2.083405	1.589961
H	4.499498	-0.654129	2.601301
H	5.380467	1.524051	1.499719
H	5.618193	1.562487	-0.251012
H	6.712202	0.630242	0.767579
H	-5.624060	1.930647	-1.750756
H	-5.854346	0.403959	-2.589677
H	-5.818453	0.442648	-0.823905
H	1.233954	1.048906	-0.022420
H	0.983050	-2.281819	-1.853893
H	-0.306791	-1.538501	-2.816505
H	-0.695895	-2.326910	-1.295755
H	-2.941166	-2.132490	1.905566
H	-2.296023	-0.645662	2.637741
H	-3.854754	-0.615165	1.787189

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	1.913681
P2	N7	1.647518
P2	O5	1.611214
P2	O3	1.624840
O3	C10	1.377496
O4	C8	1.435621
O4	C15	1.334127
O5	C17	1.420499
O6	C15	1.205817
N7	H21	1.008361
N7	C9	1.454885
C8	C12	1.515731
C8	C11	1.518651
C8	H18	1.093164
C9	H20	1.093992
C9	C13	1.518065
C9	H19	1.090090
C10	C14	1.336001
C10	C16	1.486057
C11	H22	1.090605
C11	H24	1.090933
C11	H23	1.088560
C12	H27	1.090044
C12	H25	1.090733
C12	H26	1.089777
C13	H30	1.089383
C13	H28	1.091311
C13	H29	1.089731
C14	H31	1.082056
C14	C15	1.471935
C16	H33	1.091626
C16	H32	1.082984
C16	H34	1.091828
C17	H36	1.090548
C17	H37	1.092051
C17	H35	1.087537

Total SCF energy

	Value	Units
Total Energy	-1488.51306116	Eh
Nuclear Repulsion	1589.29654051	Eh
Electronic Energy	-3077.80960166	Eh
One Electron Energy	-5203.82349835	Eh
Two Electron Energy	2126.01389669	Eh
Potential Energy	-2972.31209522	Eh
Kinetic Energy	1483.79903406	Eh
Virial Ratio	2.00317700
Dispersion correction	-0.016006552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.28098	-4.42524	-1.14427
y	-6.54449	6.29850	-0.24599
z	-1.53502	1.11467	-0.42034
μ [Debye]			3.16098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51306116	Eh
Final Single Point Energy	-1488.52906771
Nuclear Repulsion	1589.29654051	Eh
Dispersion correction	-0.016006552	Eh

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