Imicyafos_CONF388_gas

Title:	Imicyafos_CONF388_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383114
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_CONF388_gas
S	1.956720	0.840884	0.225092
P	1.078658	-0.640249	-0.932467
O	0.744182	0.098711	-2.301315
O	1.835449	-1.907913	-0.984423
N	-0.470703	-0.945290	-0.323468
N	-2.454810	-0.651130	0.605597
N	-1.194498	1.232195	-0.222454
N	-2.606835	3.167531	0.375929
C	-0.978832	-2.293909	-0.114933
C	-2.118533	-2.038199	0.863760
C	-1.411392	-0.010893	0.028390
C	-3.522549	-0.019225	1.357667
C	-3.117846	0.387970	2.766538
C	2.906871	-0.210186	1.381577
C	1.790650	0.610608	-3.139466
C	2.054895	-0.983881	2.375732
C	1.212470	0.878308	-4.507470
C	1.112865	-0.123619	3.201959
C	-1.981894	2.224688	0.121110
H	-1.340327	-2.718289	-1.054186
H	-0.212805	-2.953555	0.283967
H	-1.799164	-2.182233	1.902326
H	-2.975582	-2.686773	0.680429
H	-3.891773	0.843285	0.807397
H	-4.345463	-0.735776	1.389943
H	-2.760638	-0.460681	3.351008
H	-2.338344	1.148688	2.750556
H	-3.974694	0.811454	3.289318
H	3.551201	0.501737	1.901503
H	3.545664	-0.878034	0.806754
H	2.608914	-0.111554	-3.201407
H	2.185331	1.528239	-2.697715
H	2.742457	-1.517666	3.038297
H	1.497847	-1.759399	1.845630
H	1.656575	0.642655	3.756665
H	0.381658	0.387933	2.575839
H	0.569154	-0.728692	3.927657
H	1.985819	1.290725	-5.155410
H	0.840642	-0.036397	-4.967249
H	0.396210	1.597797	-4.457100

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	1.828932
S1	P2	2.074775
P2	O4	1.477296
P2	O3	1.591126
P2	N5	1.692468
O3	C15	1.435141
N5	C9	1.456178
N5	C11	1.371786
N6	C12	1.450855
N6	C10	1.450411
N6	C11	1.353437
N7	C11	1.286559
N7	C19	1.312658
N8	C19	1.159499
C9	H21	1.086762
C9	H20	1.092233
C9	C10	1.523859
C10	H23	1.090317
C10	H22	1.096066
C12	H24	1.087680
C12	C13	1.521351
C12	H25	1.091638
C13	H27	1.089298
C13	H28	1.089415
C13	H26	1.090601
C14	H30	1.088347
C14	C16	1.520793
C14	H29	1.091933
C15	H31	1.093120
C15	H32	1.092229
C15	C17	1.509102
C16	H34	1.092126
C16	H33	1.093920
C16	C18	1.519909
C17	H40	1.089258
C17	H39	1.089191
C17	H38	1.089946
C18	H37	1.090125
C18	H35	1.091098
C18	H36	1.090126

Total SCF energy

	Value	Units
Total Energy	-1541.01000369	Eh
Nuclear Repulsion	1950.45214381	Eh
Electronic Energy	-3491.46214750	Eh
One Electron Energy	-5990.95478984	Eh
Two Electron Energy	2499.49264233	Eh
Potential Energy	-3077.03531211	Eh
Kinetic Energy	1536.02530842	Eh
Virial Ratio	2.00324519
Dispersion correction	-0.022143193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.14847	2.33942	0.19095
y	-6.39117	4.28016	-2.11102
z	11.21069	-10.65100	0.55969
μ [Debye]			5.57234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.01000369	Eh
Final Single Point Energy	-1541.03214688
Nuclear Repulsion	1950.45214381	Eh
Dispersion correction	-0.022143193	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License