Tebupirimfos_CONF429_gas

Title:	Tebupirimfos_CONF429_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393135
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF429_gas
S	1.765102	0.097930	2.374106
P	1.870835	-0.454321	0.555204
O	1.885440	0.699066	-0.555064
O	0.651149	-1.363112	-0.025241
O	3.103852	-1.403284	0.238305
N	-2.714973	-0.515524	0.960236
N	-2.364497	0.192791	-1.254019
C	-4.553760	0.549036	-0.209861
C	-4.863760	1.265081	-1.521374
C	-4.774347	1.510915	0.963202
C	-5.483842	-0.660647	-0.053662
C	-3.120786	0.051819	-0.174116
C	2.379056	2.030209	-0.290834
C	-0.620652	-0.861121	-0.063954
C	-1.476787	-0.964343	1.021899
C	-1.121315	-0.258467	-1.200833
C	3.888701	2.020815	-0.152057
C	1.896776	2.898131	-1.433002
C	3.350219	-1.980109	-1.052597
C	4.822410	-2.294946	-1.153553
H	-5.899651	1.608486	-1.513137
H	-4.732200	0.612690	-2.383609
H	-4.223669	2.134565	-1.669161
H	-4.565386	1.030117	1.917511
H	-4.134996	2.391386	0.879991
H	-5.809963	1.855008	0.974725
H	-6.525805	-0.334979	-0.055737
H	-5.296817	-1.187688	0.881551
H	-5.357653	-1.369030	-0.874497
H	1.932653	2.373150	0.647183
H	-1.147592	-1.421501	1.949017
H	-0.507541	-0.143237	-2.088329
H	4.210595	1.416638	0.696451
H	4.366935	1.640263	-1.056039
H	4.250699	3.035114	0.017051
H	2.194854	3.932256	-1.261231
H	0.810766	2.873244	-1.518350
H	2.326131	2.579540	-2.383666
H	2.748676	-2.885284	-1.152676
H	3.052991	-1.290453	-1.846279
H	5.425593	-1.390909	-1.080866
H	5.135981	-2.980497	-0.367688
H	5.032346	-2.765029	-2.114210

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	1.903829
P2	O4	1.628021
P2	O3	1.601003
P2	O5	1.587856
O3	C13	1.444097
O4	C14	1.367835
O5	C19	1.435218
N6	C12	1.331659
N6	C15	1.318463
N7	C12	1.325910
N7	C16	1.323618
C8	C12	1.517207
C8	C10	1.532954
C8	C9	1.526069
C8	C11	1.533879
C9	H22	1.089207
C9	H21	1.091359
C9	H23	1.089752
C10	H24	1.088824
C10	H26	1.091345
C10	H25	1.091294
C11	H28	1.089667
C11	H27	1.091673
C11	H29	1.091559
C13	H30	1.093965
C13	C17	1.516039
C13	C18	1.513417
C14	C16	1.380706
C14	C15	1.386614
C15	H31	1.084855
C16	H32	1.085194
C17	H33	1.090235
C17	H35	1.090157
C17	H34	1.091197
C18	H36	1.089849
C18	H37	1.089643
C18	H38	1.090692
C19	C20	1.508861
C19	H40	1.092658
C19	H39	1.091426
C20	H41	1.089218
C20	H43	1.089914
C20	H42	1.088986

Total SCF energy

	Value	Units
Total Energy	-1584.17684407	Eh
Nuclear Repulsion	2007.15241658	Eh
Electronic Energy	-3591.32926065	Eh
One Electron Energy	-6162.82012904	Eh
Two Electron Energy	2571.49086839	Eh
Potential Energy	-3163.14163523	Eh
Kinetic Energy	1578.96479116	Eh
Virial Ratio	2.00330093
Dispersion correction	-0.021132131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.65609	9.67891	1.02283
y	11.16576	-11.02517	0.14059
z	-13.55523	12.20271	-1.35251
μ [Debye]			4.32497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17684407	Eh
Final Single Point Energy	-1584.1979762
Nuclear Repulsion	2007.15241658	Eh
Dispersion correction	-0.021132131	Eh

Report data

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