prosulfuron_CONF423_gas

Title:	prosulfuron_CONF423_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427170
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF423_gas
S	1.403387	1.818209	1.659240
F	0.635350	-0.944155	-1.179366
F	-0.358906	-2.729684	-0.506422
F	1.710441	-2.807752	-1.103640
O	1.415231	0.925595	2.800494
O	1.510724	3.242199	1.840258
O	0.125705	2.827415	-0.894262
O	-4.992426	-1.520245	-1.628520
N	-0.061479	1.453909	0.917107
N	-1.623643	1.410889	-0.808709
N	-2.094521	-0.267553	0.734999
N	-3.320042	-0.029435	-1.258367
N	-3.837947	-1.762890	0.255924
C	3.017847	-0.019920	0.283478
C	2.620249	-1.202770	1.136522
C	2.601822	1.309548	0.445958
C	1.210685	-1.773785	0.963278
C	3.936287	-0.262914	-0.734511
C	3.099581	2.331206	-0.354822
C	0.805474	-2.060804	-0.457907
C	4.428776	0.745281	-1.546083
C	4.014875	2.050323	-1.353268
C	-0.454126	1.967856	-0.286061
C	-2.358610	0.331508	-0.418062
C	-2.861966	-1.321807	1.019862
C	-4.020185	-1.078000	-0.869059
C	-2.568256	-2.062676	2.278428
C	-5.251059	-0.855464	-2.856604
H	3.335915	-1.999291	0.930430
H	2.738466	-0.959800	2.190365
H	1.161514	-2.713401	1.518375
H	0.458864	-1.125391	1.406864
H	4.282669	-1.277103	-0.886538
H	2.768399	3.346881	-0.200654
H	5.142026	0.506201	-2.323701
H	4.395935	2.849950	-1.973028
H	-0.645190	0.726907	1.341905
H	-1.889144	1.802343	-1.700654
H	-1.868002	-2.870968	2.060183
H	-2.111665	-1.415270	3.023014
H	-3.472202	-2.513611	2.678228
H	-4.384416	-0.879171	-3.517332
H	-5.541746	0.183234	-2.698540
H	-6.073251	-1.398003	-3.314430

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	C16	1.779617
S1	N9	1.682055
S1	O5	1.448917
S1	O6	1.439457
F2	C20	1.340280
F3	C20	1.343702
F4	C20	1.339353
O7	C23	1.202062
O8	C28	1.420217
O8	C26	1.310578
N9	C23	1.365989
N9	H37	1.024551
N10	C23	1.396833
N10	C24	1.363028
N10	H38	1.009600
N11	C25	1.334755
N11	C24	1.325959
N12	C24	1.326930
N12	C26	1.319564
N13	C26	1.329613
N13	C25	1.315559
C14	C15	1.511589
C14	C16	1.402484
C14	C18	1.392437
C15	C17	1.530667
C15	H29	1.090457
C15	H30	1.087931
C16	C19	1.390251
C17	C20	1.505438
C17	H31	1.092442
C17	H32	1.087391
C18	C21	1.384793
C18	H33	1.082438
C19	C22	1.383312
C19	H34	1.079373
C21	C22	1.382616
C21	H35	1.081931
C22	H36	1.081070
C25	C27	1.489678
C27	H39	1.091477
C27	H40	1.087207
C27	H41	1.086416
C28	H43	1.090127
C28	H42	1.090043
C28	H44	1.086256

Total SCF energy

	Value	Units
Total Energy	-1853.85463917	Eh
Nuclear Repulsion	3186.93539485	Eh
Electronic Energy	-5040.79003403	Eh
One Electron Energy	-8885.46421151	Eh
Two Electron Energy	3844.67417748	Eh
Potential Energy	-3701.29994641	Eh
Kinetic Energy	1847.44530723	Eh
Virial Ratio	2.00346929
Dispersion correction	-0.028307106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.43574	3.07822	-0.35752
y	-1.31890	0.09658	-1.22232
z	1.26920	-2.31734	-1.04814
μ [Debye]			4.19242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85463917	Eh
Final Single Point Energy	-1853.88294628
Nuclear Repulsion	3186.93539485	Eh
Dispersion correction	-0.028307106	Eh

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