Propetamphos_CONF380_gas

Title:	Propetamphos_CONF380_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394974
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_CONF380_gas
S	-1.860009	0.146668	2.324707
P	-2.110250	0.053500	0.427541
O	-1.026961	-0.867869	-0.384021
O	3.174365	-0.236447	0.076284
O	-3.435342	-0.669281	-0.117373
O	2.862102	1.500126	-1.298307
N	-2.117109	1.509700	-0.326419
C	4.582540	0.035055	0.181100
C	-2.376027	1.738807	-1.738914
C	0.327350	-0.782411	-0.142137
C	5.324537	-0.535913	-1.014112
C	5.033429	-0.583371	1.489341
C	-3.809608	2.144684	-2.036016
C	0.993977	0.221471	-0.722617
C	2.425604	0.559010	-0.685370
C	0.799893	-1.894321	0.723516
C	-3.750578	-1.993657	0.289652
H	4.731778	1.117002	0.217030
H	-2.121433	0.830707	-2.286382
H	-1.682941	2.505806	-2.092259
H	-2.151004	2.307980	0.286549
H	5.002239	-0.074423	-1.945849
H	5.178082	-1.614606	-1.087703
H	6.394002	-0.351151	-0.907172
H	6.092782	-0.382110	1.647968
H	4.897807	-1.666025	1.486693
H	4.484420	-0.170745	2.335417
H	-4.080335	3.058623	-1.505938
H	-3.939733	2.332360	-3.102224
H	-4.505675	1.362268	-1.738930
H	0.428878	0.914308	-1.331777
H	0.369571	-1.774242	1.720497
H	1.877636	-1.937120	0.807396
H	0.435532	-2.843469	0.326648
H	-4.789275	-2.171508	0.021062
H	-3.120383	-2.723597	-0.220805
H	-3.636753	-2.112661	1.368879

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	1.915865
P2	O3	1.637397
P2	O5	1.604747
P2	N7	1.639824
O3	C10	1.378394
O4	C15	1.331733
O4	C8	1.437935
O5	C17	1.420920
O6	C15	1.204957
N7	C9	1.454191
N7	H21	1.007040
C8	H18	1.092782
C8	C11	1.518254
C8	C12	1.515667
C9	H19	1.090498
C9	C13	1.519263
C9	H20	1.092478
C10	C16	1.486269
C10	C14	1.337583
C11	H24	1.090563
C11	H23	1.091074
C11	H22	1.088569
C12	H25	1.089907
C12	H26	1.091119
C12	H27	1.089732
C13	H29	1.090392
C13	H30	1.088551
C13	H28	1.090670
C14	C15	1.471352
C14	H31	1.081867
C16	H32	1.092505
C16	H33	1.081849
C16	H34	1.091396
C17	H35	1.087503
C17	H37	1.091718
C17	H36	1.091112

Total SCF energy

	Value	Units
Total Energy	-1488.51040483	Eh
Nuclear Repulsion	1607.89823487	Eh
Electronic Energy	-3096.40863970	Eh
One Electron Energy	-5240.75777530	Eh
Two Electron Energy	2144.34913560	Eh
Potential Energy	-2972.30364534	Eh
Kinetic Energy	1483.79324052	Eh
Virial Ratio	2.00317913
Dispersion correction	-0.017242644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.51188	-11.75975	-0.24787
y	-3.65143	2.96246	-0.68898
z	-6.46751	5.97149	-0.49603
μ [Debye]			2.24798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51040483	Eh
Final Single Point Energy	-1488.52764747
Nuclear Repulsion	1607.89823487	Eh
Dispersion correction	-0.017242644	Eh

Report data

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