foramsulfuron_CONF162_gas

Title:	foramsulfuron_CONF162_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428083
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
foramsulfuron_CONF162_gas
S	-0.948668	1.256523	-1.330833
O	-1.519514	1.216010	-2.652900
O	-0.470056	2.500956	-0.761604
O	0.240035	0.902345	1.870446
O	-0.655312	-1.622688	-2.057759
O	-6.451498	-2.156417	1.270218
O	5.721156	-2.986236	-0.224985
O	4.282849	1.373951	0.462738
N	0.372070	0.245916	-1.251399
N	-1.065059	2.701511	2.316123
N	-5.079412	-1.572621	-0.471830
N	1.494000	-1.784101	-1.401684
N	3.602565	-2.383290	-0.815989
N	2.874914	-0.165213	-0.465449
C	-2.109200	0.533792	-0.197182
C	-1.997444	0.770839	1.168164
C	-3.135740	-0.226282	-0.721223
C	-4.085037	-0.795641	0.123330
C	-2.960731	0.209194	1.993399
C	-0.825809	1.481694	1.787082
C	-3.994851	-0.566348	1.495291
C	-2.174244	3.533783	1.909176
C	0.031552	3.403951	2.942055
C	0.319750	-1.077196	-1.604677
C	2.706348	-1.412641	-0.868041
C	-6.151095	-2.182420	0.105243
C	4.781692	-2.059749	-0.307765
C	4.062662	0.143445	0.044524
C	5.087444	-0.783900	0.149966
C	5.418671	-4.296782	-0.674630
C	3.215317	2.313327	0.416909
H	-3.187518	-0.380005	-1.791233
H	-2.903403	0.376299	3.061319
H	-4.718903	-0.988029	2.172766
H	-4.983643	-1.709341	-1.465229
H	-1.857739	4.272554	1.169075
H	-2.581748	4.059769	2.773200
H	-2.972185	2.942581	1.470772
H	0.707219	2.704320	3.424683
H	0.598410	3.990646	2.213164
H	-0.362230	4.085036	3.696196
H	1.434460	-2.754348	-1.670959
H	-6.741227	-2.724989	-0.652031
H	6.051555	-0.533690	0.564726
H	4.595061	-4.737956	-0.112658
H	6.321503	-4.878870	-0.510211
H	5.163694	-4.313497	-1.734511
H	3.623307	3.235590	0.821962
H	2.369548	1.990353	1.023772
H	2.876326	2.494217	-0.604178
H	1.204213	0.578150	-0.751105

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	C15	1.776046
S1	N9	1.664928
S1	O3	1.449726
S1	O2	1.440614
O4	C20	1.215984
O5	C24	1.205650
O6	C26	1.203364
O7	C30	1.418171
O7	C27	1.322053
O8	C31	1.422727
O8	C28	1.318154
N9	C24	1.370463
N9	H51	1.026224
N10	C22	1.445190
N10	C23	1.444911
N10	C20	1.350955
N11	C18	1.395240
N11	C26	1.361386
N11	H35	1.007326
N12	C24	1.385563
N12	C25	1.375698
N12	H42	1.008679
N13	C27	1.324126
N13	C25	1.322147
N14	C28	1.328942
N14	C25	1.321579
C15	C16	1.390270
C15	C17	1.380622
C16	C20	1.503696
C16	C19	1.387220
C17	C18	1.392338
C17	H32	1.082235
C18	C21	1.393910
C19	C21	1.385273
C19	H33	1.082434
C21	H34	1.077515
C22	H36	1.092569
C22	H37	1.090531
C22	H38	1.085554
C23	H40	1.093993
C23	H41	1.089803
C23	H39	1.085790
C26	H43	1.102770
C27	C29	1.389530
C28	C29	1.386097
C29	H44	1.078954
C30	H45	1.090312
C30	H47	1.090248
C30	H46	1.086722
C31	H50	1.090988
C31	H49	1.089917
C31	H48	1.086781

Total SCF energy

	Value	Units
Total Energy	-1913.34238944	Eh
Nuclear Repulsion	3488.25273193	Eh
Electronic Energy	-5401.59512137	Eh
One Electron Energy	-9558.53776031	Eh
Two Electron Energy	4156.94263894	Eh
Potential Energy	-3819.80432608	Eh
Kinetic Energy	1906.46193664	Eh
Virial Ratio	2.00360902
Dispersion correction	-0.030257738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.33673	-3.82173	0.51500
y	7.91348	-7.94267	-0.02919
z	12.24461	-11.79243	0.45218
μ [Debye]			1.74357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.34238944	Eh
Final Single Point Energy	-1913.37264718
Nuclear Repulsion	3488.25273193	Eh
Dispersion correction	-0.030257738	Eh

Report data

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