Propetamphos_CONF4_gas

Title:	Propetamphos_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394969
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_CONF4_gas
S	-1.428323	2.077175	0.213052
P	-1.955513	0.239995	0.159153
O	-1.161143	-0.724401	-0.893209
O	3.144060	-0.092497	0.735955
O	-1.733914	-0.642000	1.484296
O	3.143478	-1.089411	-1.266850
N	-3.540484	-0.019278	-0.230966
C	4.577308	-0.104258	0.796032
C	-4.302520	0.882981	-1.084838
C	0.180726	-0.873591	-1.088174
C	5.077389	-1.460489	1.262131
C	4.969244	1.011145	1.745264
C	-3.968301	0.774482	-2.563302
C	1.086023	-0.474382	-0.185804
C	2.541581	-0.605714	-0.339801
C	0.421115	-1.523155	-2.405767
C	-2.199541	-0.142772	2.731297
H	4.977931	0.105037	-0.199286
H	-4.124964	1.898652	-0.733022
H	-5.359538	0.673596	-0.912854
H	-3.816962	-0.990030	-0.291827
H	6.165114	-1.447473	1.340465
H	4.806332	-2.250771	0.564258
H	4.674563	-1.708027	2.245396
H	4.581396	0.833160	2.749159
H	4.596490	1.975529	1.401136
H	6.055204	1.076566	1.812799
H	-2.932852	1.059851	-2.748945
H	-4.112106	-0.241115	-2.934399
H	-4.605840	1.436727	-3.149502
H	0.765018	-0.006488	0.733897
H	0.036344	-0.884583	-3.203533
H	-0.123251	-2.467556	-2.460080
H	1.472970	-1.708952	-2.581330
H	-1.759027	0.829672	2.956042
H	-3.287054	-0.048586	2.738992
H	-1.897894	-0.860002	3.490761

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	1.912084
P2	N7	1.652740
P2	O5	1.607179
P2	O3	1.633569
O3	C10	1.364141
O4	C8	1.434555
O4	C15	1.335524
O5	C17	1.421636
O6	C15	1.206508
N7	H21	1.011189
N7	C9	1.457349
C8	H18	1.093143
C8	C12	1.516173
C8	C11	1.518780
C9	H20	1.091196
C9	C13	1.519648
C9	H19	1.089444
C10	C14	1.339105
C10	C16	1.488547
C11	H22	1.090620
C11	H24	1.091033
C11	H23	1.088597
C12	H26	1.089682
C12	H27	1.090023
C12	H25	1.090830
C13	H28	1.089979
C13	H30	1.090254
C13	H29	1.090793
C14	H31	1.080657
C14	C15	1.469562
C16	H32	1.091904
C16	H34	1.082470
C16	H33	1.091411
C17	H37	1.087288
C17	H36	1.091611
C17	H35	1.090968

Total SCF energy

	Value	Units
Total Energy	-1488.51250665	Eh
Nuclear Repulsion	1601.90749673	Eh
Electronic Energy	-3090.42000338	Eh
One Electron Energy	-5229.08070450	Eh
Two Electron Energy	2138.66070112	Eh
Potential Energy	-2972.30866422	Eh
Kinetic Energy	1483.79615757	Eh
Virial Ratio	2.00317857
Dispersion correction	-0.016105818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.22408	-8.40476	-1.18069
y	-2.87023	2.26351	-0.60672
z	0.82855	-0.32607	0.50249
μ [Debye]			3.60776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51250665	Eh
Final Single Point Energy	-1488.52861247
Nuclear Repulsion	1601.90749673	Eh
Dispersion correction	-0.016105818	Eh

Report data

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