Propetamphos_CONF75_gas

Title:	Propetamphos_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394931
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_CONF75_gas
S	-2.489276	-0.769443	1.460479
P	-2.034768	-0.110513	-0.280483
O	-0.854152	1.006222	-0.348461
O	3.497168	-0.454697	-0.577693
O	-1.432142	-1.166629	-1.331760
O	3.082370	0.515215	1.396869
N	-3.283572	0.594321	-1.101799
C	4.880033	-0.651425	-0.242751
C	-4.339421	1.339751	-0.429254
C	0.332943	0.908883	0.347164
C	5.631035	-0.720202	-1.557737
C	5.048514	-1.911008	0.587610
C	-3.925828	2.726164	0.036022
C	1.347072	0.267647	-0.241409
C	2.703579	0.142996	0.315330
C	0.292082	1.618955	1.650950
C	-2.029770	-2.451736	-1.447355
H	5.232249	0.208638	0.332497
H	-4.673883	0.742495	0.418623
H	-5.182525	1.401210	-1.119327
H	-3.056002	0.930567	-2.027799
H	5.490117	0.187655	-2.144096
H	5.306706	-1.570452	-2.159448
H	6.698645	-0.832597	-1.368341
H	4.685461	-2.787124	0.048227
H	4.518877	-1.840459	1.536203
H	6.104376	-2.069506	0.810114
H	-3.142157	2.666917	0.791617
H	-3.552952	3.333142	-0.789958
H	-4.773973	3.249995	0.477797
H	1.182960	-0.176288	-1.214222
H	-0.064241	2.639918	1.501344
H	1.260714	1.642701	2.134660
H	-0.422945	1.120669	2.309264
H	-3.063275	-2.380038	-1.791527
H	-1.447212	-3.005069	-2.180160
H	-2.010202	-2.980962	-0.493882

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	1.916172
P2	N7	1.652532
P2	O5	1.607396
P2	O3	1.626522
O3	C10	1.379334
O4	C8	1.436386
O4	C15	1.335856
O5	C17	1.421978
O6	C15	1.204888
N7	H21	1.011101
N7	C9	1.456983
C8	C12	1.518036
C8	C11	1.515890
C8	H18	1.093012
C9	C13	1.519764
C9	H20	1.091239
C9	H19	1.089713
C10	C16	1.485170
C10	C14	1.336435
C11	H24	1.090089
C11	H23	1.090949
C11	H22	1.089899
C12	H27	1.090630
C12	H26	1.088725
C12	H25	1.091018
C13	H28	1.090218
C13	H30	1.090373
C13	H29	1.090735
C14	H31	1.081839
C14	C15	1.471600
C16	H32	1.091656
C16	H33	1.082953
C16	H34	1.092213
C17	H36	1.087453
C17	H35	1.091663
C17	H37	1.090676

Total SCF energy

	Value	Units
Total Energy	-1488.51208984	Eh
Nuclear Repulsion	1594.06072700	Eh
Electronic Energy	-3082.57281684	Eh
One Electron Energy	-5213.37007484	Eh
Two Electron Energy	2130.79725800	Eh
Potential Energy	-2972.30989152	Eh
Kinetic Energy	1483.79780167	Eh
Virial Ratio	2.00317718
Dispersion correction	-0.016213089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.92834	-10.34225	-0.41391
y	0.93252	-0.84795	0.08457
z	-3.93584	2.44949	-1.48635
μ [Debye]			3.92764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51208984	Eh
Final Single Point Energy	-1488.52830293
Nuclear Repulsion	1594.060727	Eh
Dispersion correction	-0.016213089	Eh

Report data

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