bensulfuron_CONF464_gas

Title:	bensulfuron_CONF464_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427507
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
bensulfuron_CONF464_gas
S	1.757947	-2.116285	-0.689148
O	1.479510	-1.590519	-2.013243
O	2.353789	-3.412970	-0.510365
O	1.729259	1.423419	-3.052689
O	3.611967	0.694025	-2.101081
O	0.830764	-2.795546	2.127668
O	-2.480010	1.032105	-1.587474
O	-4.165669	1.626213	2.695095
N	0.252791	-2.032620	0.052866
N	-1.097248	-1.643484	1.903332
N	-1.797167	-0.333108	0.112408
N	-2.637194	-0.019714	2.296181
C	2.731354	-0.896961	0.233037
C	1.973292	0.388143	0.359473
C	1.748536	1.250326	-0.721852
C	1.365137	0.674336	1.577466
C	0.890750	2.335906	-0.569588
C	0.532094	1.771428	1.729645
C	0.281274	2.597141	0.647145
C	2.474318	1.066942	-2.012446
C	0.068777	-2.212551	1.398902
C	-1.872645	-0.621629	1.400912
C	-2.528077	0.690830	-0.315793
C	-3.375653	0.985681	1.850436
C	-3.356657	1.413804	0.528953
C	2.315330	1.256494	-4.338285
C	-1.679239	0.265525	-2.479038
C	-4.208440	1.191353	4.044511
H	3.666908	-0.807567	-0.317514
H	2.936991	-1.344107	1.205152
H	1.544311	0.018845	2.420994
H	-0.429365	-1.428708	-0.419002
H	0.703992	2.993531	-1.407190
H	0.072827	1.970139	2.688786
H	-0.382098	3.445561	0.746873
H	-1.221511	-1.803292	2.892076
H	-3.960033	2.236896	0.178628
H	2.577149	0.213800	-4.514911
H	1.559398	1.569610	-5.053134
H	3.206782	1.871941	-4.457717
H	-1.825866	0.712211	-3.458473
H	-0.621839	0.311060	-2.223704
H	-1.997399	-0.777328	-2.509202
H	-4.918217	1.847311	4.541360
H	-4.548562	0.158718	4.126955
H	-3.235182	1.275098	4.529145

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	C13	1.812373
S1	N9	1.680202
S1	O2	1.451614
S1	O3	1.438187
O4	C26	1.422709
O4	C20	1.328267
O5	C20	1.200487
O6	C21	1.204827
O7	C27	1.422591
O7	C23	1.317555
O8	C28	1.418399
O8	C24	1.322065
N9	C21	1.370419
N9	H32	1.026015
N10	C21	1.392085
N10	C22	1.377626
N10	H36	1.009254
N11	C23	1.328922
N11	C22	1.322567
N12	C24	1.324700
N12	C22	1.322249
C13	C14	1.497376
C13	H30	1.089603
C13	H29	1.089201
C14	C15	1.401120
C14	C16	1.391138
C15	C20	1.491986
C15	C17	1.391929
C16	C18	1.385904
C16	H31	1.083195
C17	C19	1.385693
C17	H33	1.081169
C18	C19	1.384384
C18	H34	1.081833
C19	H35	1.081584
C23	C25	1.386662
C24	C25	1.389233
C25	H37	1.079014
C26	H40	1.089828
C26	H38	1.089475
C26	H39	1.086501
C27	H43	1.090724
C27	H42	1.088744
C27	H41	1.086426
C28	H46	1.090465
C28	H45	1.090328
C28	H44	1.086703

Total SCF energy

	Value	Units
Total Energy	-1764.50376038	Eh
Nuclear Repulsion	3160.53459523	Eh
Electronic Energy	-4925.03835561	Eh
One Electron Energy	-8703.32813340	Eh
Two Electron Energy	3778.28977779	Eh
Potential Energy	-3522.69642903	Eh
Kinetic Energy	1758.19266865	Eh
Virial Ratio	2.00358953
Dispersion correction	-0.033176847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.37518	4.46058	-1.91460
y	12.26989	-10.00090	2.26899
z	-1.27746	1.78162	0.50416
μ [Debye]			7.65423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50376038	Eh
Final Single Point Energy	-1764.53693722
Nuclear Repulsion	3160.53459523	Eh
Dispersion correction	-0.033176847	Eh

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