Imicyafos_CONF536_water

Title:	Imicyafos_CONF536_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382969
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_CONF536_water
S	1.825434	1.056470	0.267213
P	1.012513	-0.467521	-0.877232
O	0.591673	0.241624	-2.238380
O	1.876763	-1.670941	-0.981210
N	-0.485341	-0.912030	-0.243009
N	-2.561500	-0.792056	0.492179
N	-1.401563	1.195708	-0.214504
N	-2.936535	3.060561	0.251843
C	-0.855671	-2.308121	0.004034
C	-2.132747	-2.147271	0.817202
C	-1.531897	-0.076859	0.027467
C	-3.745154	-0.248228	1.135916
C	-3.505146	0.204431	2.565129
C	2.982327	0.112092	1.324853
C	1.573829	0.830314	-3.122609
C	2.303290	-0.727576	2.390902
C	0.894248	1.145206	-4.428897
C	3.335274	-1.394968	3.288835
C	-2.264840	2.127143	0.067941
H	-1.033176	-2.828167	-0.937152
H	-0.082783	-2.833516	0.558162
H	-1.946655	-2.241340	1.889582
H	-2.895423	-2.869905	0.533996
H	-4.145290	0.560782	0.527931
H	-4.496334	-1.037512	1.112423
H	-2.760119	0.998700	2.620515
H	-4.434257	0.587570	2.986348
H	-3.170367	-0.619934	3.194838
H	3.597257	0.889551	1.782334
H	3.637400	-0.483459	0.690776
H	2.399862	0.132668	-3.270675
H	1.970598	1.735984	-2.660932
H	1.676760	-1.492152	1.925279
H	1.640030	-0.095750	2.984988
H	2.850785	-1.996179	4.058243
H	3.991069	-2.055049	2.718782
H	3.962351	-0.656438	3.791299
H	0.072985	1.848911	-4.293481
H	1.618148	1.602087	-5.103430
H	0.510791	0.245219	-4.908979

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	1.829987
S1	P2	2.071990
P2	O4	1.485247
P2	O3	1.591451
P2	N5	1.686237
O3	C15	1.446737
N5	C9	1.465348
N5	C11	1.365997
N6	C12	1.452991
N6	C10	1.458107
N6	C11	1.336992
N7	C19	1.300997
N7	C11	1.301908
N8	C19	1.164587
C9	H21	1.086487
C9	H20	1.089856
C9	C10	1.522510
C10	H22	1.092464
C10	H23	1.088155
C12	C13	1.518273
C12	H24	1.088233
C12	H25	1.089859
C13	H26	1.090411
C13	H27	1.089710
C13	H28	1.090040
C14	H29	1.091728
C14	C16	1.517430
C14	H30	1.088970
C15	H32	1.091242
C15	C17	1.505781
C15	H31	1.091313
C16	H34	1.091813
C16	C18	1.522067
C16	H33	1.092667
C17	H40	1.089722
C17	H39	1.089847
C17	H38	1.089959
C18	H37	1.091385
C18	H35	1.090033
C18	H36	1.091208

Solvation input


CPCM Dielectric	-0.05058553Eh
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	-1541.03629461	Eh
Nuclear Repulsion	1913.18457285	Eh
Electronic Energy	-3454.22086747	Eh
One Electron Energy	-5916.68229207	Eh
Two Electron Energy	2462.46142461	Eh
Potential Energy	-3076.99070847	Eh
Kinetic Energy	1535.95441386	Eh
Virial Ratio	2.00330861
Dispersion correction	-0.019916825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.21881	-1.87455	0.34426
y	-9.06123	5.78004	-3.28120
z	10.72870	-9.67045	1.05824
μ [Debye]			8.80675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03629461	Eh
Final Single Point Energy	-1541.05621144
CPCM Dielectric	-0.05058553	Eh
Nuclear Repulsion	1913.18457285	Eh
Dispersion correction	-0.019916825	Eh

Report data

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