Imicyafos_CONF95_gas

Title:	Imicyafos_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383084
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H21N4O2PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Imicyafos_CONF95_gas
S	1.814547	0.945751	0.298044
P	0.975341	-0.641661	-0.766668
O	0.541659	-0.071989	-2.177822
O	1.794936	-1.868466	-0.770766
N	-0.522735	-1.011314	-0.041018
N	-2.417883	-0.647743	1.036535
N	-1.328103	1.126750	-0.186136
N	-2.828076	3.058385	0.160793
C	-0.742430	-2.227957	0.725088
C	-2.216332	-2.084507	1.092033
C	-1.473430	-0.078004	0.258956
C	-3.712922	-0.078420	1.359068
C	-4.718866	-0.154421	0.220928
C	3.250508	0.093705	1.041870
C	0.670980	1.258547	-2.694470
C	2.899787	-0.713075	2.279351
C	-0.419996	1.478155	-3.713143
C	4.144397	-1.267263	2.958055
C	-2.161644	2.118529	0.031877
H	-0.534576	-3.115001	0.133374
H	-0.109114	-2.251591	1.616229
H	-2.437227	-2.469167	2.087912
H	-2.862508	-2.602515	0.375037
H	-4.081286	-0.624451	2.229363
H	-3.584183	0.953076	1.680074
H	-4.392586	0.434297	-0.635239
H	-4.886706	-1.180402	-0.108195
H	-5.676534	0.249270	0.547672
H	3.932268	0.909539	1.291871
H	3.736980	-0.522150	0.287376
H	1.660938	1.358486	-3.144046
H	0.586325	1.991119	-1.892413
H	2.242903	-1.536253	1.991803
H	2.339366	-0.085141	2.975499
H	4.706720	-1.917285	2.286921
H	4.811744	-0.466907	3.281776
H	3.882348	-1.851668	3.839683
H	-1.402129	1.412242	-3.247396
H	-0.318501	2.474722	-4.142597
H	-0.365830	0.753507	-4.524818

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	C14	1.827907
S1	P2	2.087524
P2	O4	1.475399
P2	O3	1.582391
P2	N5	1.705123
O3	C15	1.433170
N5	C9	1.454443
N5	C11	1.365604
N6	C12	1.450959
N6	C10	1.451893
N6	C11	1.349527
N7	C19	1.313753
N7	C11	1.292540
N8	C19	1.159345
C9	C10	1.525652
C9	H20	1.086359
C9	H21	1.093517
C10	H22	1.090199
C10	H23	1.095426
C12	H25	1.087935
C12	H24	1.091446
C12	C13	1.520875
C13	H27	1.090472
C13	H28	1.089429
C13	H26	1.089068
C14	H29	1.092192
C14	H30	1.088666
C14	C16	1.518308
C15	H32	1.089552
C15	H31	1.091844
C15	C17	1.508692
C16	H33	1.091697
C16	C18	1.522110
C16	H34	1.092243
C17	H40	1.089433
C17	H38	1.088967
C17	H39	1.089898
C18	H36	1.091200
C18	H35	1.090485
C18	H37	1.089710

Total SCF energy

	Value	Units
Total Energy	-1541.00987044	Eh
Nuclear Repulsion	1923.52084455	Eh
Electronic Energy	-3464.53071499	Eh
One Electron Energy	-5937.07706757	Eh
Two Electron Energy	2472.54635258	Eh
Potential Energy	-3077.02510752	Eh
Kinetic Energy	1536.01523708	Eh
Virial Ratio	2.00325168
Dispersion correction	-0.020572735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.64024	1.51862	-0.12162
y	-6.23586	4.53333	-1.70253
z	7.01811	-6.18949	0.82862
μ [Debye]			4.82273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00987044	Eh
Final Single Point Energy	-1541.03044317
Nuclear Repulsion	1923.52084455	Eh
Dispersion correction	-0.020572735	Eh

Report data

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