Tebupirimfos_CONF64_water

Title:	Tebupirimfos_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392761
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_CONF64_water
S	1.756602	0.131933	1.865851
P	1.921015	0.006594	-0.040666
O	3.075305	0.840241	-0.737002
O	0.633926	0.513790	-0.893303
O	2.097993	-1.435739	-0.682908
N	-2.394648	-1.148155	0.238196
N	-2.920383	0.924635	-0.723912
C	-4.734016	-0.450336	0.160276
C	-5.614436	0.183382	-0.917932
C	-5.036380	0.206448	1.514486
C	-5.055097	-1.942316	0.242836
C	-3.265431	-0.220395	-0.139538
C	3.668274	2.041998	-0.164470
C	-0.666814	0.226351	-0.590073
C	-1.106207	-0.938259	0.013409
C	-1.636309	1.148900	-0.941382
C	4.982501	2.243640	-0.881451
C	2.725657	3.215118	-0.313560
C	3.031819	-2.395673	-0.133857
C	2.292841	-3.475929	0.612786
H	-5.397629	-0.228562	-1.905447
H	-5.493189	1.264110	-0.969636
H	-6.663872	-0.021307	-0.699313
H	-4.431702	-0.226370	2.313364
H	-4.846304	1.280603	1.492117
H	-6.086151	0.059959	1.776376
H	-6.121940	-2.073579	0.431753
H	-4.514943	-2.441189	1.045942
H	-4.820793	-2.457019	-0.690905
H	3.854540	1.848994	0.894903
H	-0.428995	-1.728963	0.315123
H	-1.360798	2.084444	-1.417147
H	5.497448	3.103115	-0.452847
H	5.634526	1.377084	-0.771119
H	4.833053	2.437322	-1.944611
H	3.204512	4.112417	0.078848
H	1.800663	3.070161	0.246039
H	2.477107	3.395477	-1.360138
H	3.573578	-2.800974	-0.987442
H	3.758746	-1.899377	0.512645
H	3.007372	-4.226409	0.953526
H	1.779483	-3.076647	1.488212
H	1.563195	-3.974246	-0.026537

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	1.917694
P2	O4	1.625065
P2	O3	1.585004
P2	O5	1.588748
O3	C13	1.457266
O4	C14	1.366197
O5	C19	1.447398
N6	C12	1.327285
N6	C15	1.324638
N7	C12	1.331031
N7	C16	1.321527
C8	C12	1.516411
C8	C11	1.528370
C8	C10	1.535146
C8	C9	1.529467
C9	H23	1.091333
C9	H22	1.088736
C9	H21	1.091737
C10	H25	1.091072
C10	H26	1.091817
C10	H24	1.091409
C11	H27	1.091363
C11	H28	1.088862
C11	H29	1.091645
C13	C18	1.512272
C13	H30	1.092802
C13	C17	1.510600
C14	C16	1.383631
C14	C15	1.383320
C15	H31	1.083910
C16	H32	1.085127
C17	H33	1.089756
C17	H34	1.090059
C17	H35	1.090943
C18	H36	1.090152
C18	H37	1.090769
C18	H38	1.090703
C19	H40	1.092107
C19	H39	1.089210
C19	C20	1.506824
C20	H41	1.090816
C20	H42	1.090566
C20	H43	1.090613

Solvation input


CPCM Dielectric	-0.02208951Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.18502368	Eh
Nuclear Repulsion	1991.34307994	Eh
Electronic Energy	-3575.52810363	Eh
One Electron Energy	-6131.90177692	Eh
Two Electron Energy	2556.37367329	Eh
Potential Energy	-3163.09701083	Eh
Kinetic Energy	1578.91198715	Eh
Virial Ratio	2.00333966
Dispersion correction	-0.020576844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.32163	12.12713	1.80550
y	-0.86731	0.94247	0.07516
z	0.47064	-0.98758	-0.51694
μ [Debye]			4.77744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18502368	Eh
Final Single Point Energy	-1584.20560053
CPCM Dielectric	-0.02208951	Eh
Nuclear Repulsion	1991.34307994	Eh
Dispersion correction	-0.020576844	Eh

Report data

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