Tebupirimfos_CONF57_gas

Title:	Tebupirimfos_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393119
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_CONF57_gas
S	1.730422	0.031522	1.839687
P	1.935144	-0.065870	-0.058995
O	3.120360	0.769803	-0.709335
O	0.676571	0.447896	-0.944491
O	2.142774	-1.505626	-0.707659
N	-2.829817	1.059208	-0.518225
N	-2.406120	-1.168630	0.086465
C	-4.702458	-0.319552	0.183952
C	-5.186391	0.796404	1.116031
C	-4.988012	-1.676645	0.821341
C	-5.443017	-0.218515	-1.155938
C	-3.220688	-0.138678	-0.087867
C	3.633785	1.988331	-0.125882
C	-0.627145	0.211193	-0.621068
C	-1.549593	1.234684	-0.775020
C	-1.120238	-1.003575	-0.178697
C	4.962606	2.252777	-0.800419
C	2.647963	3.126455	-0.302039
C	3.036179	-2.460092	-0.114817
C	2.254152	-3.560228	0.561717
H	-5.008479	1.780713	0.685610
H	-4.681640	0.753493	2.082775
H	-6.257658	0.693015	1.297567
H	-4.679769	-2.501086	0.179901
H	-4.470582	-1.793051	1.773659
H	-6.059174	-1.774516	1.006712
H	-5.272372	0.747258	-1.631506
H	-6.517407	-0.334985	-1.001987
H	-5.121611	-0.999686	-1.847188
H	3.791647	1.809987	0.942259
H	-1.233753	2.213375	-1.123859
H	-0.476963	-1.865647	-0.040558
H	4.836567	2.433316	-1.868499
H	5.427907	3.135448	-0.362027
H	5.647146	1.415044	-0.671027
H	2.400636	3.275402	-1.353523
H	3.083197	4.050874	0.078064
H	1.726803	2.950205	0.253687
H	3.647184	-2.848043	-0.929912
H	3.705145	-1.974699	0.600356
H	1.581111	-4.056100	-0.137527
H	2.939037	-4.311211	0.956122
H	1.671272	-3.166439	1.393792

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	1.912169
P2	O4	1.622364
P2	O3	1.589348
P2	O5	1.592725
O3	C13	1.445280
O4	C14	1.363930
O5	C19	1.435493
N6	C12	1.331510
N6	C15	1.317463
N7	C16	1.323271
N7	C12	1.324656
C8	C11	1.534256
C8	C10	1.526272
C8	C12	1.517315
C8	C9	1.532423
C9	H21	1.088935
C9	H23	1.091447
C9	H22	1.091425
C10	H24	1.089111
C10	H26	1.091480
C10	H25	1.090043
C11	H27	1.089955
C11	H28	1.091595
C11	H29	1.091493
C13	C18	1.515982
C13	H30	1.094373
C13	C17	1.513505
C14	C15	1.386415
C14	C16	1.383652
C15	H31	1.085946
C16	H32	1.084460
C17	H34	1.089863
C17	H35	1.089557
C17	H33	1.090539
C18	H37	1.090164
C18	H38	1.090152
C18	H36	1.090401
C19	C20	1.509822
C19	H39	1.090052
C19	H40	1.092975
C20	H42	1.090229
C20	H43	1.089572
C20	H41	1.089869

Total SCF energy

	Value	Units
Total Energy	-1584.17688233	Eh
Nuclear Repulsion	1997.10336490	Eh
Electronic Energy	-3581.28024723	Eh
One Electron Energy	-6142.80194872	Eh
Two Electron Energy	2561.52170149	Eh
Potential Energy	-3163.13598863	Eh
Kinetic Energy	1578.95910630	Eh
Virial Ratio	2.00330457
Dispersion correction	-0.020737293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.72332	12.06885	1.34553
y	0.01719	0.04563	0.06283
z	0.49763	-0.91714	-0.41952
μ [Debye]			3.58600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17688233	Eh
Final Single Point Energy	-1584.19761963
Nuclear Repulsion	1997.1033649	Eh
Dispersion correction	-0.020737293	Eh

Report data

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